IMPPAT Phytochemical information: 
Humantendine

Humantendine
Summary

SMILES: CON1c2ccccc2[C@@]2(C1=O)C[C@@H]1N=C([C@H]3C([C@@H]2OC[C@H]13)O)CC
InChI: InChI=1S/C19H22N2O4/c1-3-12-15-10-9-25-17(16(15)22)19(8-13(10)20-12)11-6-4-5-7-14(11)21(24-2)18(19)23/h4-7,10,13,15-17,22H,3,8-9H2,1-2H3/t10-,13+,15+,16?,17+,19+/m1/s1
InChIKey: FLDAHLDTMBMPJD-CGXZNADYSA-N
DeepSMILES: CONcccccc6[C@@]C9=O))C[C@@H]N=C[C@H]C[C@@H]8OC[C@H]96))))O)))CC
Scaffold Graph/Node/Bond level: O=C1Nc2ccccc2C12CC1N=CC3CC2OCC31
Scaffold Graph/Node level: OC1NC2CCCCC2C12CC1NCC3CC2OCC31
Scaffold Graph level: CC1CC2CCCCC2C12CC1CCC3CC2CCC31
Functional groups: cN(OC)C(=O)C; CC(=NC)C; COC; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Indoles and derivatives
Synonymous chemical names:
humantendine
External chemical identifiers:
CID:CID_5490912
Chemical structure download


Humantendine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 342.4
Log P RDKit 1.46
Topological polar surface area (Å2) RDKit 71.36
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 19
Number of heavy atoms RDKit 25
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 2
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 6
Stereochemical complexity RDKit 0.32
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 8
Number of sp3 hybridized carbon atoms RDKit 11
Shape complexity RDKit 0.58
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 4
Number of aliphatic rings RDKit 5
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 6
Number of saturated carbocycles RDKit 1
Number of saturated heterocycles RDKit 2
Number of saturated rings RDKit 3
Number of Smallest Set of Smallest Rings (SSSR) RDKit 6


Humantendine
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.88


Humantendine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.02
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No