PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 2-Hydroxyfuranodiene
PCNDIDOT0609
Pubchem CID : 91748792
Molecular formula: C15H20O2

Molecular weight : 232.320

Canonical SMILES : CC1=CCC2=C(CC(=CC(C1)O)C)OC=C2C

Synonymes : 2-hydroxyfuranodiene

Structure
3D structure 2D structure
91748792
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H20O2
Molecular weight (g/mol) : 232.320
Num. heavy atoms : 17
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.470
Num. rotatable bonds : 0
Num. H-bond acceptors : 2
Num. H-bond donors : 1
Molar Refractivity : 70.160
Plasma TPSA : 33.370

Lipophilicity

Log Po/w (iLOGP) : 2.690
Log Po/w (XLOGP3) : 2.570
Log Po/w (WLOGP) : 3.330
Log Po/w (MLOGP) : 2.400
Log Po/w (SILICOS-IT) : 3.380
Consensus Log Po/w : 2.870

Water Solubility

Log S (ESOL) : -3.120
Solubility : 1.77E-01 mg/ml; 7.64E-04 mol/l
Class : Soluble
Log S (Ali) : -2.920
Solubility : 2.80E-01 mg/ml; 1.21E-03 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.700
Solubility : 4.61E-02 mg/ml; 1.99E-04 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.145
BBB permeant : 0.398
P-gp substrate : No
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.344

Druglikeness

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

Phytochemical classification

Kingdom : Organic compounds
Superclass : Lipids and lipid-like molecules
Class : Prenol lipids
Subclass : Sesquiterpenoids
Parent Level 1 : Germacrane sesquiterpenoids