PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 3H-Naphtho(1,8-bc)furan-3,8(4H)-dione, 5,5a,6,7-tetrahydro-7-methyl-5-(1-methylethyl)-, (5R,5aR,7S)-
PCNDIDOT0765
Pubchem CID : 156117
Molecular formula: C15H18O3

Molecular weight : 246.300

Canonical SMILES : CC1CC2C(CC(=O)C3=COC(=C23)C1=O)C(C)C

Synonymes : Gmelofuran|70863-78-4|3H-Naphtho(1,8-bc)furan-3,8(4H)-dione, 5,5a,6,7-tetrahydro-7-methyl-5-(1-methylethyl)-, (5R,5aR,7S)-|Hibiscone C|DTXSID20221098

Structure
3D structure 2D structure
156117
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H18O3
Molecular weight (g/mol) : 246.300
Num. heavy atoms : 18
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.600
Num. rotatable bonds : 1
Num. H-bond acceptors : 3
Num. H-bond donors : 0
Molar Refractivity : 68.680
Plasma TPSA : 47.280

Lipophilicity

Log Po/w (iLOGP) : 2.280
Log Po/w (XLOGP3) : 2.860
Log Po/w (WLOGP) : 3.440
Log Po/w (MLOGP) : 1.520
Log Po/w (SILICOS-IT) : 3.490
Consensus Log Po/w : 2.720

Water Solubility

Log S (ESOL) : -3.310
Solubility : 1.21E-01 mg/ml; 4.92E-04 mol/l
Class : Soluble
Log S (Ali) : -3.510
Solubility : 7.58E-02 mg/ml; 3.08E-04 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.850
Solubility : 3.46E-02 mg/ml; 1.41E-04 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.833
BBB permeant : -0.053
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) : -2.667

Druglikeness

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

Phytochemical classification

Kingdom : Organic compounds
Superclass : Organoheterocyclic compounds
Class : Benzofurans
Subclass :
Parent Level 1 : Benzofurans