Phytochemical Database for Neurological Disease

Phytochemical Name : Dehydroaromadendrene

Pubchem CID : 91746711

Molecular formula: C15H24

Molecular weight : 204.350

Canonical SMILES : CC1CCC2C1C3C(C3(C)C)CC=C2C

Synonymes : dehydroaromadendrene|Q67879828

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H24

Molecular weight (g/mol) : 204.350

Num. heavy atoms : 15

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.190

Num. rotatable bonds : 0

Num. H-bond acceptors : 0

Num. H-bond donors : 0

Molar Refractivity : 108.450

Plasma TPSA : 191.050

Lipophilicity

Log P_o/w (iLOGP) : 1.460

Log P_o/w (XLOGP3) : 1.460

Log P_o/w (WLOGP) : 0.770

Log P_o/w (MLOGP) : 0.010

Log P_o/w (SILICOS-IT) : 0.930

Consensus Log P_o/w : 0.930

Water Solubility

Log S (ESOL) : -3.160

Solubility : 3.12E-01 mg/ml; 6.96E-04 mol/l

Class : Soluble

Log S (Ali) : -5.080

Solubility : 3.74E-03 mg/ml; 8.35E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -1.650

Solubility : 1.01E+01 mg/ml; 2.25E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.302

BBB permeant : 0.822

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -1.828

Druglikeness

Bioavailability Score : 0.110

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Sesquiterpenoids

Parent Level 1 : Guaianes