Phytochemical Database for Neurological Disease

Phytochemical Name : Croweacin

Pubchem CID : 5316141

Molecular formula: C11H12O3

Molecular weight : 192.210

Canonical SMILES : COC1=C(C=CC2=C1OCO2)CC=C

Synonymes : Croweacin|WS97V62VOQ|UNII-WS97V62VOQ|484-34-4|1,3-Benzodioxole, 4-methoxy-5-(2-propenyl)-|4-Methoxy-5-(2-propen-1-yl)-1,3-benzodioxole|1,3-Benzodioxole, 4-methoxy-5-(2-propen-1-yl)-|Benzene, 1-allyl-2-methoxy-3,4-(methylenedioxy)-|SCHEMBL2416220|Q27896935

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C11H12O3

Molecular weight (g/mol) : 192.210

Num. heavy atoms : 14

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.270

Num. rotatable bonds : 3

Num. H-bond acceptors : 3

Num. H-bond donors : 0

Molar Refractivity : 53.100

Plasma TPSA : 27.690

Lipophilicity

Log P_o/w (iLOGP) : 2.630

Log P_o/w (XLOGP3) : 2.780

Log P_o/w (WLOGP) : 2.150

Log P_o/w (MLOGP) : 1.700

Log P_o/w (SILICOS-IT) : 2.990

Consensus Log P_o/w : 2.450

Water Solubility

Log S (ESOL) : -2.900

Solubility : 2.41E-01 mg/ml; 1.25E-03 mol/l

Class : Soluble

Log S (Ali) : -3.020

Solubility : 1.85E-01 mg/ml; 9.61E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.130

Solubility : 1.42E-01 mg/ml; 7.38E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.017

BBB permeant : 0.248

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.389

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Benzodioxoles

Parent Level 1 : Benzodioxoles