PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : (8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
PCNDIDOT0201
Pubchem CID : 22216290
Molecular formula: C19H32O3

Molecular weight : 308.500

Canonical SMILES : CC12CCC(CC1CCC3C2C(CC4(C3CCC4O)C)O)O

Synonymes : Androstane-3,11,17-triol

Structure
3D structure 2D structure
22216290
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C19H32O3
Molecular weight (g/mol) : 308.500
Num. heavy atoms : 22
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.000
Num. rotatable bonds : 0
Num. H-bond acceptors : 3
Num. H-bond donors : 3
Molar Refractivity : 87.960
Plasma TPSA : 60.690

Lipophilicity

Log Po/w (iLOGP) : 2.820
Log Po/w (XLOGP3) : 3.000
Log Po/w (WLOGP) : 2.720
Log Po/w (MLOGP) : 2.970
Log Po/w (SILICOS-IT) : 2.090
Consensus Log Po/w : 2.720

Water Solubility

Log S (ESOL) : -3.640
Solubility : 7.03E-02 mg/ml; 2.28E-04 mol/l
Class : Soluble
Log S (Ali) : -3.940
Solubility : 3.55E-02 mg/ml; 1.15E-04 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.990
Solubility : 3.13E+00 mg/ml; 1.02E-02 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.193
BBB permeant : -0.153
P-gp substrate : Yes
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) : -3.850

Druglikeness

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

Phytochemical classification

Kingdom : Organic compounds
Superclass : Lipids and lipid-like molecules
Class : Steroids and steroid derivatives
Subclass : Androstane steroids
Parent Level 1 : Androgens and derivatives