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Phytochemical Database for Neurological Disorders
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Phytochemical Name : 2-Hydroxy-7-methoxy-9H-carbazole-3-carbaldehyde
PCNDIDOT0602
Pubchem CID : 189687
Molecular formula: C14H11NO3

Molecular weight : 241.240

Canonical SMILES : COC1=CC2=C(C=C1)C3=C(N2)C=C(C(=C3)C=O)O

Synonymes : 2-Hydroxy-7-methoxy-9H-carbazole-3-carbaldehyde|119736-83-3|2-Hydroxy-3-formyl-7-methoxycarbazole|CHEMBL463264|DTXSID30152566|GLXC-26567

Structure
3D structure 2D structure
189687
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C14H11NO3
Molecular weight (g/mol) : 241.240
Num. heavy atoms : 18
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.070
Num. rotatable bonds : 2
Num. H-bond acceptors : 3
Num. H-bond donors : 2
Molar Refractivity : 69.710
Plasma TPSA : 62.320

Lipophilicity

Log Po/w (iLOGP) : 1.540
Log Po/w (XLOGP3) : 3.020
Log Po/w (WLOGP) : 2.850
Log Po/w (MLOGP) : 1.170
Log Po/w (SILICOS-IT) : 3.220
Consensus Log Po/w : 2.360

Water Solubility

Log S (ESOL) : -3.640
Solubility : 5.52E-02 mg/ml; 2.29E-04 mol/l
Class : Soluble
Log S (Ali) : -3.990
Solubility : 2.45E-02 mg/ml; 1.01E-04 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.470
Solubility : 8.23E-03 mg/ml; 3.41E-05 mol/l
Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.500
BBB permeant : 0.225
P-gp substrate : No
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.838

Druglikeness

Lipinski : 0
Ghose : 0
Veber : 0
Egan : 0
Muegge : 0
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Organoheterocyclic compounds
Class : Indoles and derivatives
Subclass : Carbazoles
Parent Level 1 : Carbazoles