Phytochemical Database for Neurological Disease

Phytochemical Name : Cnidiadin

Pubchem CID : 101937463

Molecular formula: C18H20O5

Molecular weight : 316.300

Canonical SMILES : CC(C)C(=O)OC(C)(C)C1CC2=C(O1)C=CC3=C2OC(=O)C=C3

Synonymes : CHEMBL4289320|Cnidiadin|BDBM50466390|41137-88-6

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C18H20O5

Molecular weight (g/mol) : 316.300

Num. heavy atoms : 23

Num. arom. heavy atoms : 10

Fraction Csp3 : 0.440

Num. rotatable bonds : 4

Num. H-bond acceptors : 5

Num. H-bond donors : 0

Molar Refractivity : 86.800

Plasma TPSA : 65.740

Lipophilicity

Log P_o/w (iLOGP) : 3.050

Log P_o/w (XLOGP3) : 3.530

Log P_o/w (WLOGP) : 3.070

Log P_o/w (MLOGP) : 2.490

Log P_o/w (SILICOS-IT) : 3.820

Consensus Log P_o/w : 3.190

Water Solubility

Log S (ESOL) : -4.080

Solubility : 2.61E-02 mg/ml; 8.26E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.590

Solubility : 8.04E-03 mg/ml; 2.54E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.990

Solubility : 3.25E-03 mg/ml; 1.03E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 98.334

BBB permeant : -0.192

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.639

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Coumarins and derivatives

Subclass : Furanocoumarins

Parent Level 1 : Angular furanocoumarins