PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Clitoriacetal
PCNDIDC0204
Pubchem CID : 44257416
Molecular formula: C19H18O9

Molecular weight : 390.300

Canonical SMILES : COC1=CC(=C2C(=C1)OC3C(OC4=CC(=C(C=C4C3(C2=O)O)OC)OC)O)O

Synonymes : Clitoriacetal|SCHEMBL2988639|LMPK12060052

Structure
3D structure 2D structure
44257416
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C19H18O9
Molecular weight (g/mol) : 390.300
Num. heavy atoms : 28
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.320
Num. rotatable bonds : 3
Num. H-bond acceptors : 9
Num. H-bond donors : 3
Molar Refractivity : 93.590
Plasma TPSA : 123.910

Lipophilicity

Log Po/w (iLOGP) : 1.800
Log Po/w (XLOGP3) : 1.710
Log Po/w (WLOGP) : 0.850
Log Po/w (MLOGP) : -0.570
Log Po/w (SILICOS-IT) : 1.360
Consensus Log Po/w : 1.030

Water Solubility

Log S (ESOL) : -3.460
Solubility : 1.36E-01 mg/ml; 3.49E-04 mol/l
Class : Soluble
Log S (Ali) : -3.930
Solubility : 4.61E-02 mg/ml; 1.18E-04 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.500
Solubility : 1.23E-01 mg/ml; 3.14E-04 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 76.780
BBB permeant : -1.112
P-gp substrate : Yes
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) : -2.736

Druglikeness

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

Phytochemical classification

Kingdom : Organic compounds
Superclass : Phenylpropanoids and polyketides
Class : Isoflavonoids
Subclass : Rotenoids
Parent Level 1 : Rotenones