IMPPAT Phytochemical information: 
6-methyl-9H-carbazol-3-ol

6-methyl-9H-carbazol-3-ol
Summary

SMILES: Cc1ccc2c(c1)c1cc(O)ccc1[nH]2
InChI: InChI=1S/C13H11NO/c1-8-2-4-12-10(6-8)11-7-9(15)3-5-13(11)14-12/h2-7,14-15H,1H3
InChIKey: HGWWJXCROVKODY-UHFFFAOYSA-N
DeepSMILES: Ccccccc6)cccO)ccc6[nH]9
Scaffold Graph/Node/Bond level: c1ccc2c(c1)[nH]c1ccccc12
Scaffold Graph/Node level: C1CCC2C(C1)NC1CCCCC12
Scaffold Graph level: C1CCC2C(C1)CC1CCCCC12
Functional groups: cO; c[nH]c
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Indoles and derivatives
ClassyFire Subclass: Carbazoles
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Carbazole alkaloids
Synonymous chemical names:
glycozolinine, Glycozolinol, glycozolinol, glycozolinol(glycozolinine), Glycozolinine
External chemical identifiers:
CID:CID_11041703; ChEMBL:CHEMBL2260670; ZINC:ZINC000014489321; MolPort-035-705-635
Chemical structure download


6-methyl-9H-carbazol-3-ol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 197.24
Log P RDKit 3.34
Topological polar surface area (Å2) RDKit 36.02
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 13
Number of heavy atoms RDKit 15
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 1
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 12
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.08
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 3
Total number of rings RDKit 3
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 3


6-methyl-9H-carbazol-3-ol
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 Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.569358


6-methyl-9H-carbazol-3-ol
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.09
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME Yes