PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 6-Hentriacontanol
PCNDIDOT0991
Pubchem CID : 5318007
Molecular formula: C31H64O

Molecular weight : 452.800

Canonical SMILES : CCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCC)O

Synonymes : 6-Hentriacontanol|hentriacontan-6-ol|96850-32-7|DTXSID40415730

Structure
3D structure 2D structure
5318007
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C31H64O
Molecular weight (g/mol) : 452.800
Num. heavy atoms : 32
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.000
Num. rotatable bonds : 28
Num. H-bond acceptors : 1
Num. H-bond donors : 1
Molar Refractivity : 152.290
Plasma TPSA : 20.230

Lipophilicity

Log Po/w (iLOGP) : 7.900
Log Po/w (XLOGP3) : 15.110
Log Po/w (WLOGP) : 11.310
Log Po/w (MLOGP) : 7.650
Log Po/w (SILICOS-IT) : 12.110
Consensus Log Po/w : 10.820

Water Solubility

Log S (ESOL) : -10.320
Solubility : 2.17E-08 mg/ml; 4.80E-11 mol/l
Class : Insoluble
Log S (Ali) : -15.660
Solubility : 1.00E-13 mg/ml; 2.21E-16 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -11.330
Solubility : 2.10E-09 mg/ml; 4.63E-12 mol/l
Class : Insoluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 84.545
BBB permeant : 1.052
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) : -2.738

Druglikeness

Lipinski : 1
Ghose : 3
Veber : 1
Egan : 1
Muegge : 3
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Lipids and lipid-like molecules
Class : Fatty Acyls
Subclass : Fatty alcohols
Parent Level 1 : Fatty alcohols