Phytochemical Database for Neurological Disease

Phytochemical Name : 2,6-dimethoxy-9H-carbazole-3-carbaldehyde

Pubchem CID : 182690

Molecular formula: C15H13NO3

Molecular weight : 255.270

Canonical SMILES : COC1=CC2=C(C=C1)NC3=C2C=C(C(=C3)OC)C=O

Synonymes : Glycozolidal|2,6-dimethoxy-9H-carbazole-3-carbaldehyde|51971-09-6|9H-Carbazole-3-carbaldehyde, 2,6-dimethoxy-|CHEMBL2036045|DTXSID50199938|2,6-dimethoxy-9h-carbazole-3-carboxaldehyde

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H13NO3

Molecular weight (g/mol) : 255.270

Num. heavy atoms : 19

Num. arom. heavy atoms : 13

Fraction Csp3 : 0.130

Num. rotatable bonds : 3

Num. H-bond acceptors : 3

Num. H-bond donors : 1

Molar Refractivity : 74.180

Plasma TPSA : 51.320

Lipophilicity

Log P_o/w (iLOGP) : 2.240

Log P_o/w (XLOGP3) : 2.790

Log P_o/w (WLOGP) : 3.150

Log P_o/w (MLOGP) : 1.420

Log P_o/w (SILICOS-IT) : 3.740

Consensus Log P_o/w : 2.670

Water Solubility

Log S (ESOL) : -3.490

Solubility : 8.29E-02 mg/ml; 3.25E-04 mol/l

Class : Soluble

Log S (Ali) : -3.520

Solubility : 7.64E-02 mg/ml; 2.99E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -5.170

Solubility : 1.74E-03 mg/ml; 6.81E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.576

BBB permeant : 0.197

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.694

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Indoles and derivatives

Subclass : Carbazoles

Parent Level 1 : Carbazoles