Phytochemical Database for Neurological Disease

Phytochemical Name : Triptinin A

Pubchem CID : 10449188

Molecular formula: C21H28O3

Molecular weight : 328.400

Canonical SMILES : CC1=C(CCC2(C1CCC3=C2C=CC(=C3OC)C(C)C)C)C(=O)O

Synonymes : Triptinin A

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C21H28O3

Molecular weight (g/mol) : 328.400

Num. heavy atoms : 24

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.570

Num. rotatable bonds : 3

Num. H-bond acceptors : 3

Num. H-bond donors : 1

Molar Refractivity : 97.660

Plasma TPSA : 46.530

Lipophilicity

Log P_o/w (iLOGP) : 3.150

Log P_o/w (XLOGP3) : 4.840

Log P_o/w (WLOGP) : 4.830

Log P_o/w (MLOGP) : 3.970

Log P_o/w (SILICOS-IT) : 4.960

Consensus Log P_o/w : 4.350

Water Solubility

Log S (ESOL) : -4.910

Solubility : 4.02E-03 mg/ml; 1.22E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -5.550

Solubility : 9.24E-04 mg/ml; 2.81E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.420

Solubility : 1.26E-03 mg/ml; 3.83E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000

BBB permeant : -0.145

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) : -2.732

Druglikeness

Bioavailability Score : 0.850

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Steroids and steroid derivatives

Subclass : Oxosteroids

Parent Level 1 : Oxosteroids