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Phytochemical Database for Neurological Disorders
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Phytochemical Name : 4,9-Dimethoxy-1-vinyl-beta-carboline
PCNDIDOT0823
Pubchem CID : 5316876
Molecular formula: C15H14N2O2

Molecular weight : 254.280

Canonical SMILES : COC1=CN=C(C2=C1C3=CC=CC=C3N2OC)C=C

Synonymes : Picrasidine D|4,9-Dimethoxy-1-vinyl-beta-carboline|CHEMBL3401842|88142-62-5

Structure
3D structure 2D structure
5316876
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H14N2O2
Molecular weight (g/mol) : 254.280
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 : 0
Molar Refractivity : 76.270
Plasma TPSA : 36.280

Lipophilicity

Log Po/w (iLOGP) : 2.950
Log Po/w (XLOGP3) : 3.460
Log Po/w (WLOGP) : 2.790
Log Po/w (MLOGP) : 2.230
Log Po/w (SILICOS-IT) : 2.810
Consensus Log Po/w : 2.850

Water Solubility

Log S (ESOL) : -3.900
Solubility : 3.17E-02 mg/ml; 1.25E-04 mol/l
Class : Soluble
Log S (Ali) : -3.900
Solubility : 3.18E-02 mg/ml; 1.25E-04 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.470
Solubility : 8.68E-03 mg/ml; 3.41E-05 mol/l
Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 98.283
BBB permeant : 0.320
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) : -2.469

Druglikeness

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

Phytochemical classification

Kingdom : Organic compounds
Superclass : Alkaloids and derivatives
Class : Harmala alkaloids
Subclass :
Parent Level 1 : Harmala alkaloids