PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : (3S)-hex-1-en-3-ol
PCNDIDOT0165
Pubchem CID : 6999854
Molecular formula: C6H12O

Molecular weight : 100.160

Canonical SMILES : CCCC(C=C)O

Synonymes : (3S)-hex-1-en-3-ol|(S)-1-Hexene-3-ol|(3S)-1-hexen-3-ol|SCHEMBL7939044|A827415

Structure
3D structure 2D structure
6999854
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C6H12O
Molecular weight (g/mol) : 100.160
Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.670
Num. rotatable bonds : 3
Num. H-bond acceptors : 1
Num. H-bond donors : 1
Molar Refractivity : 31.640
Plasma TPSA : 20.230

Lipophilicity

Log Po/w (iLOGP) : 1.940
Log Po/w (XLOGP3) : 1.470
Log Po/w (WLOGP) : 1.330
Log Po/w (MLOGP) : 1.390
Log Po/w (SILICOS-IT) : 1.100
Consensus Log Po/w : 1.450

Water Solubility

Log S (ESOL) : -1.190
Solubility : 6.48E+00 mg/ml; 6.47E-02 mol/l
Class : Very soluble
Log S (Ali) : -1.500
Solubility : 3.16E+00 mg/ml; 3.15E-02 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.920
Solubility : 1.21E+01 mg/ml; 1.21E-01 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.411
BBB permeant : 0.145
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) : -2.322

Druglikeness

Lipinski : 0
Ghose : 3
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