PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Bisacumol
PCNDIDB0115
Pubchem CID : 5315469
Molecular formula: C15H22O

Molecular weight : 218.330

Canonical SMILES : CC1=CC=C(C=C1)C(C)CC(C=C(C)C)O

Synonymes : Bisacumol|aR-Turmerol|aR-Tumerol|(+)-Bisacumol|2-methyl-6-(4-methylphenyl)hept-2-en-4-ol|SCHEMBL6113339|2-Methyl-6-(p-tolyl)hept-2-en-4-ol|Q67879693|Benzenepropanol,.gamma.,4-dimethyl-.alpha.-(2-methyl-1-propen-1-yl)-

Structure
3D structure 2D structure
5315469
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H22O
Molecular weight (g/mol) : 218.330
Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.470
Num. rotatable bonds : 4
Num. H-bond acceptors : 1
Num. H-bond donors : 1
Molar Refractivity : 70.710
Plasma TPSA : 20.230

Lipophilicity

Log Po/w (iLOGP) : 2.870
Log Po/w (XLOGP3) : 4.080
Log Po/w (WLOGP) : 3.820
Log Po/w (MLOGP) : 3.760
Log Po/w (SILICOS-IT) : 4.050
Consensus Log Po/w : 3.720

Water Solubility

Log S (ESOL) : -3.780
Solubility : 3.64E-02 mg/ml; 1.67E-04 mol/l
Class : Soluble
Log S (Ali) : -4.210
Solubility : 1.35E-02 mg/ml; 6.17E-05 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.970
Solubility : 2.34E-02 mg/ml; 1.07E-04 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.286
BBB permeant : 0.461
P-gp substrate : Yes
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -1.543

Druglikeness

Lipinski : 0
Ghose : 0
Veber : 0
Egan : 0
Muegge : 1
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Lipids and lipid-like molecules
Class : Prenol lipids
Subclass : Sesquiterpenoids
Parent Level 1 : Sesquiterpenoids