Phytochemical Database for Neurological Disease

Phytochemical Name : Cyclosadol

Pubchem CID : 12312851

Molecular formula: C31H52O

Molecular weight : 440.700

Canonical SMILES : CC(C)C(=CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C)C

Synonymes : Cyclosadol|24-Methylcycloart-23-en-3b-ol|15-[(4E)-5,6-dimethylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C31H52O

Molecular weight (g/mol) : 440.700

Num. heavy atoms : 32

Num. arom. heavy atoms : 16

Fraction Csp3 : 0.240

Num. rotatable bonds : 4

Num. H-bond acceptors : 1

Num. H-bond donors : 1

Molar Refractivity : 104.700

Plasma TPSA : 166.890

Lipophilicity

Log P_o/w (iLOGP) : 2.050

Log P_o/w (XLOGP3) : 1.460

Log P_o/w (WLOGP) : 0.440

Log P_o/w (MLOGP) : -1.140

Log P_o/w (SILICOS-IT) : 0.370

Consensus Log P_o/w : 0.640

Water Solubility

Log S (ESOL) : -3.550

Solubility : 1.22E-01 mg/ml; 2.84E-04 mol/l

Class : Soluble

Log S (Ali) : -4.570

Solubility : 1.16E-02 mg/ml; 2.69E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -2.810

Solubility : 6.62E-01 mg/ml; 1.54E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.459

BBB permeant : 0.810

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) : -2.736

Druglikeness

Bioavailability Score : 0.110

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Steroids and steroid derivatives

Subclass : Cycloartanols and derivatives

Parent Level 1 : Cycloartanols and derivatives