Phytochemical Database for Neurological Disease

Phytochemical Name : Notoptol

Pubchem CID : 5320228

Molecular formula: C21H22O5

Molecular weight : 354.400

Canonical SMILES : CC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)CC=CC(C)(C)O

Synonymes : Notoptol|88206-49-9|AKOS040763474

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C21H22O5

Molecular weight (g/mol) : 354.400

Num. heavy atoms : 26

Num. arom. heavy atoms : 13

Fraction Csp3 : 0.290

Num. rotatable bonds : 6

Num. H-bond acceptors : 5

Num. H-bond donors : 1

Molar Refractivity : 102.260

Plasma TPSA : 72.810

Lipophilicity

Log P_o/w (iLOGP) : 3.760

Log P_o/w (XLOGP3) : 3.710

Log P_o/w (WLOGP) : 4.580

Log P_o/w (MLOGP) : 2.400

Log P_o/w (SILICOS-IT) : 4.840

Consensus Log P_o/w : 3.860

Water Solubility

Log S (ESOL) : -4.350

Solubility : 1.59E-02 mg/ml; 4.48E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.930

Solubility : 4.16E-03 mg/ml; 1.17E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.820

Solubility : 5.33E-04 mg/ml; 1.50E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.444

BBB permeant : -0.533

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -2.636

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Coumarins and derivatives

Subclass : Furanocoumarins

Parent Level 1 : Linear furanocoumarins