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Phytochemical Database for Neurological Disorders
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Phytochemical Name : (S)-1-Pentene-3-ol
PCNDIDOT0242
Pubchem CID : 6999774
Molecular formula: C5H10O

Molecular weight : 86.130

Canonical SMILES : CCC(C=C)O

Synonymes : (S)-1-Pentene-3-ol

Structure
3D structure 2D structure
6999774
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C5H10O
Molecular weight (g/mol) : 86.130
Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.600
Num. rotatable bonds : 2
Num. H-bond acceptors : 1
Num. H-bond donors : 1
Molar Refractivity : 26.840
Plasma TPSA : 20.230

Lipophilicity

Log Po/w (iLOGP) : 1.800
Log Po/w (XLOGP3) : 1.110
Log Po/w (WLOGP) : 0.940
Log Po/w (MLOGP) : 1.010
Log Po/w (SILICOS-IT) : 0.670
Consensus Log Po/w : 1.110

Water Solubility

Log S (ESOL) : -0.940
Solubility : 9.86E+00 mg/ml; 1.14E-01 mol/l
Class : Very soluble
Log S (Ali) : -1.130
Solubility : 6.42E+00 mg/ml; 7.45E-02 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.490
Solubility : 2.81E+01 mg/ml; 3.27E-01 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.089
BBB permeant : 0.083
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) : -2.591

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