PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : (3S)-hexan-3-ol
PCNDIDOT0166
Pubchem CID : 638098
Molecular formula: C6H14O

Molecular weight : 102.170

Canonical SMILES : CCCC(CC)O

Synonymes : (3S)-hexan-3-ol|(s)-hexan-3-ol|6210-51-1|Hexan-3S-ol|(3S)-3-Hexanol|SCHEMBL1462441|DTXSID40348539|LMFA05000463|EN300-6762808

Structure
3D structure 2D structure
638098
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C6H14O
Molecular weight (g/mol) : 102.170
Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.000
Num. rotatable bonds : 3
Num. H-bond acceptors : 1
Num. H-bond donors : 1
Molar Refractivity : 32.120
Plasma TPSA : 20.230

Lipophilicity

Log Po/w (iLOGP) : 2.140
Log Po/w (XLOGP3) : 1.650
Log Po/w (WLOGP) : 1.560
Log Po/w (MLOGP) : 1.530
Log Po/w (SILICOS-IT) : 1.110
Consensus Log Po/w : 1.600

Water Solubility

Log S (ESOL) : -1.310
Solubility : 4.95E+00 mg/ml; 4.84E-02 mol/l
Class : Very soluble
Log S (Ali) : -1.690
Solubility : 2.09E+00 mg/ml; 2.05E-02 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.270
Solubility : 5.53E+00 mg/ml; 5.41E-02 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.935
BBB permeant : 0.142
P-gp substrate : No
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.271

Druglikeness

Lipinski : 0
Ghose : 2
Veber : 0
Egan : 0
Muegge : 2
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Organic oxygen compounds
Class : Organooxygen compounds
Subclass : Alcohols and polyols
Parent Level 1 : Secondary alcohols