IMPPAT Phytochemical information: 
Porphyrin
Porphyrin
Summary

SMILES: C1=C/C/2=C/c3ccc([nH]3)/C=c/3[nH]/c(=CC4=N/C(=CC1=N2)/C=C4)/cc3
InChI: InChI=1S/C20H14N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-12,21-22H/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-
InChIKey: JZRYQZJSTWVBBD-CEVVSZFKSA-N
DeepSMILES: C=C/C=C/cccc[nH]5)/C=c[nH]/c=CC=N/C=CC%18=N%17)))/C=C5))))))/cc5
Scaffold Graph/Node/Bond level: C1=Cc2cc3ccc(cc4ccc(cc5nc(cc1n2)C=C5)[nH]4)[nH]3
Scaffold Graph/Node level: C1CC2CC3CCC(CC4CCC(CC5CCC(CC1N2)N5)N4)N3
Scaffold Graph level: C1CC2CC1CC1CCC(C1)CC1CCC(C1)CC1CCC(C1)C2
Functional groups: cC=Cc; c[nH]c; cnc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Tetrapyrroles and derivatives
ClassyFire Subclass: Porphyrins
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Carboline alkaloids
Synonymous chemical names:
porphyrin
External chemical identifiers:
CID:66868
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Porphyrin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 310.36
Log P RDKit 4.66
Topological polar surface area (Å2) RDKit 57.36
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 20
Number of heavy atoms RDKit 24
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 4
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 20
Number of sp3 hybridized carbon atoms RDKit 0
Shape complexity RDKit 0
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 2
Number of aliphatic rings RDKit 2
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 3
Number of aromatic rings RDKit 3
Total number of rings RDKit 5
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Porphyrin
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.437
Porphyrin
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.55
Number of PAINS structural alerts SwissADME 0.0
Number of Brenk structural alerts SwissADME 1.0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME Yes
Porphyrin
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000219700HMOX2818
ENSP00000241052CAT710
ENSP00000265316ABCB6954
ENSP00000328973TSPO852
ENSP00000332369ALAS2926
ENSP00000352835MB725
ENSP00000357775UROS799
ENSP00000367207MYC822
ENSP00000372326FECH962
ENSP00000386284ALAD733
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.