Phytochemical Database for Neurological Disease

Phytochemical Name : Panacene

Pubchem CID : 181799

Molecular formula: C15H15BrO2

Molecular weight : 307.180

Canonical SMILES : CCC1=C2C3C(CC(O3)C=C=CBr)OC2=CC=C1

Synonymes : PANACENE|66389-39-7|(?)-Panacene|DTXSID80216607

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H15BrO2

Molecular weight (g/mol) : 307.180

Num. heavy atoms : 18

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.400

Num. rotatable bonds : 2

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 74.670

Plasma TPSA : 18.460

Lipophilicity

Log P_o/w (iLOGP) : 3.330

Log P_o/w (XLOGP3) : 2.970

Log P_o/w (WLOGP) : 3.580

Log P_o/w (MLOGP) : 3.000

Log P_o/w (SILICOS-IT) : 3.980

Consensus Log P_o/w : 3.370

Water Solubility

Log S (ESOL) : -3.730

Solubility : 5.72E-02 mg/ml; 1.86E-04 mol/l

Class : Soluble

Log S (Ali) : -3.020

Solubility : 2.93E-01 mg/ml; 9.53E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -4.050

Solubility : 2.74E-02 mg/ml; 8.91E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.706

BBB permeant : 0.270

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) : -2.440

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Coumarans

Parent Level 1 : Coumarans