PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Leojaponin
PCNDIDL0030
Pubchem CID : 12187536
Molecular formula: C20H26O3

Molecular weight : 314.400

Canonical SMILES : CC1=C(C2(CCCC(C2=C(C1=O)O)(C)C)C)CCC3=COC=C3

Synonymes : Leojaponin|864817-63-0|(4aR)-4-[2-(furan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-one|CHEMBL4753034|AKOS040761979

Structure
3D structure 2D structure
12187536
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H26O3
Molecular weight (g/mol) : 314.400
Num. heavy atoms : 23
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.550
Num. rotatable bonds : 3
Num. H-bond acceptors : 3
Num. H-bond donors : 1
Molar Refractivity : 91.850
Plasma TPSA : 50.440

Lipophilicity

Log Po/w (iLOGP) : 3.360
Log Po/w (XLOGP3) : 4.580
Log Po/w (WLOGP) : 5.140
Log Po/w (MLOGP) : 2.630
Log Po/w (SILICOS-IT) : 4.990
Consensus Log Po/w : 4.140

Water Solubility

Log S (ESOL) : -4.640
Solubility : 7.24E-03 mg/ml; 2.30E-05 mol/l
Class : Moderately soluble
Log S (Ali) : -5.360
Solubility : 1.36E-03 mg/ml; 4.33E-06 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.960
Solubility : 3.46E-04 mg/ml; 1.10E-06 mol/l
Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.708
BBB permeant : 0.197
P-gp substrate : No
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -2.924

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 : Diterpenoids
Parent Level 1 : Colensane and clerodane diterpenoids