PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 3beta-Hydroxyatractylon
PCNDIDOT0752
Pubchem CID : 71448961
Molecular formula: C15H20O2

Molecular weight : 232.320

Canonical SMILES : CC1=COC2=C1CC3C(=C)C(CCC3(C2)C)O

Synonymes : 3beta-Hydroxyatractylon|CHEBI:144385|C17884|(4aR,6S,8aR)-3,8a-dimethyl-5-methylidene-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan-6-ol|(4aR,6S,8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-ol

Structure
3D structure 2D structure
71448961
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H20O2
Molecular weight (g/mol) : 232.320
Num. heavy atoms : 17
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.600
Num. rotatable bonds : 0
Num. H-bond acceptors : 2
Num. H-bond donors : 1
Molar Refractivity : 68.260
Plasma TPSA : 33.370

Lipophilicity

Log Po/w (iLOGP) : 2.690
Log Po/w (XLOGP3) : 2.490
Log Po/w (WLOGP) : 3.020
Log Po/w (MLOGP) : 2.490
Log Po/w (SILICOS-IT) : 3.660
Consensus Log Po/w : 2.870

Water Solubility

Log S (ESOL) : -3.070
Solubility : 1.99E-01 mg/ml; 8.58E-04 mol/l
Class : Soluble
Log S (Ali) : -2.840
Solubility : 3.39E-01 mg/ml; 1.46E-03 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.950
Solubility : 2.61E-02 mg/ml; 1.12E-04 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.650
BBB permeant : 0.363
P-gp substrate : No
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.088

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 : Prenol lipids
Subclass : Sesquiterpenoids
Parent Level 1 : Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids