PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Cyclobutanol, 1-ethyl-
PCNDIDC0306
Pubchem CID : 145025
Molecular formula: C6H12O

Molecular weight : 100.160

Canonical SMILES : CCC1(CCC1)O

Synonymes : Cyclobutanol, 1-ethyl-|1-ethylcyclobutan-1-ol|84256-19-9|20434-30-4|2-ethyl-2-hydroxycyclobutane|SCHEMBL129903|DTXSID70233202|AKOS017631214|EN300-693645

Structure
3D structure 2D structure
145025
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 : 1.000
Num. rotatable bonds : 1
Num. H-bond acceptors : 1
Num. H-bond donors : 1
Molar Refractivity : 30.040
Plasma TPSA : 20.230

Lipophilicity

Log Po/w (iLOGP) : 1.820
Log Po/w (XLOGP3) : 1.170
Log Po/w (WLOGP) : 1.310
Log Po/w (MLOGP) : 1.140
Log Po/w (SILICOS-IT) : 1.640
Consensus Log Po/w : 1.420

Water Solubility

Log S (ESOL) : -1.130
Solubility : 7.39E+00 mg/ml; 7.38E-02 mol/l
Class : Very soluble
Log S (Ali) : -1.190
Solubility : 6.46E+00 mg/ml; 6.45E-02 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.120
Solubility : 7.67E+00 mg/ml; 7.66E-02 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.952
BBB permeant : 0.030
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) : -2.743

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 : Tertiary alcohols