Phytochemical Database for Neurological Disease

Phytochemical Name : Atractylochromene

Pubchem CID : 10244247

Molecular formula: C17H22O2

Molecular weight : 258.350

Canonical SMILES : CC1=CC(=CC2=C1OC(C=C2)(C)CCC=C(C)C)O

Synonymes : ATRACTYLOCHROMENE|CHEMBL450070|203443-33-8|SCHEMBL2991263|BDBM50259939|AKOS040761388|2,8-dimethyl-6-hydroxy-2-(4-methyl-3-pentenyl)-2h-chromene

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C17H22O2

Molecular weight (g/mol) : 258.350

Num. heavy atoms : 19

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.410

Num. rotatable bonds : 3

Num. H-bond acceptors : 2

Num. H-bond donors : 1

Molar Refractivity : 81.110

Plasma TPSA : 29.460

Lipophilicity

Log P_o/w (iLOGP) : 3.300

Log P_o/w (XLOGP3) : 4.810

Log P_o/w (WLOGP) : 4.500

Log P_o/w (MLOGP) : 3.390

Log P_o/w (SILICOS-IT) : 4.330

Consensus Log P_o/w : 4.060

Water Solubility

Log S (ESOL) : -4.510

Solubility : 8.02E-03 mg/ml; 3.11E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -5.160

Solubility : 1.78E-03 mg/ml; 6.90E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.370

Solubility : 1.11E-02 mg/ml; 4.32E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 91.195

BBB permeant : 0.138

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) : -1.960

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Benzopyrans

Subclass : 1-benzopyrans

Parent Level 1 : 1-benzopyrans