Phytochemical Database for Neurological Disease

Phytochemical Name : Himgravine

Pubchem CID : 101686880

Molecular formula: C22H33NO2

Molecular weight : 343.500

Canonical SMILES : CC1CCCC(N1C)C=CC2C3CCCCC3C=C4C2C(OC4=O)C

Synonymes : Himgravine|6879-75-0

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C22H33NO2

Molecular weight (g/mol) : 343.500

Num. heavy atoms : 25

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.770

Num. rotatable bonds : 2

Num. H-bond acceptors : 3

Num. H-bond donors : 0

Molar Refractivity : 106.560

Plasma TPSA : 29.540

Lipophilicity

Log P_o/w (iLOGP) : 3.960

Log P_o/w (XLOGP3) : 4.850

Log P_o/w (WLOGP) : 3.960

Log P_o/w (MLOGP) : 4.100

Log P_o/w (SILICOS-IT) : 3.340

Consensus Log P_o/w : 4.040

Water Solubility

Log S (ESOL) : -4.890

Solubility : 4.39E-03 mg/ml; 1.28E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -5.200

Solubility : 2.15E-03 mg/ml; 6.25E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -2.920

Solubility : 4.18E-01 mg/ml; 1.22E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.454

BBB permeant : 0.641

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.960

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Naphthofurans

Parent Level 1 : Naphthofurans