Phytochemical Database for Neurological Disease

Phytochemical Name : 3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one

Pubchem CID : 609522

Molecular formula: C30H50O

Molecular weight : 426.700

Canonical SMILES : CC(C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C

Synonymes :

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C30H50O

Molecular weight (g/mol) : 426.700

Num. heavy atoms : 31

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.970

Num. rotatable bonds : 1

Num. H-bond acceptors : 1

Num. H-bond donors : 0

Molar Refractivity : 134.650

Plasma TPSA : 17.070

Lipophilicity

Log P_o/w (iLOGP) : 4.620

Log P_o/w (XLOGP3) : 9.620

Log P_o/w (WLOGP) : 8.310

Log P_o/w (MLOGP) : 6.920

Log P_o/w (SILICOS-IT) : 7.400

Consensus Log P_o/w : 7.380

Water Solubility

Log S (ESOL) : -8.480

Solubility : 1.41E-06 mg/ml; 3.31E-09 mol/l

Class : Poorly soluble

Log S (Ali) : -9.890

Solubility : 5.47E-08 mg/ml; 1.28E-10 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -7.430

Solubility : 1.60E-05 mg/ml; 3.74E-08 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 98.508

BBB permeant : 0.764

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) : -2.620

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Triterpenoids

Parent Level 1 : Triterpenoids