PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : alpha-Amyrin-acetate
PCNDIDA0077
Pubchem CID : 157009866
Molecular formula: C32H52O2

Molecular weight : 468.800

Canonical SMILES : CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C)C)C)C2C1C)C)C

Synonymes : alpha-Amyrin-acetate

Structure
3D structure 2D structure
157009866
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C32H52O2
Molecular weight (g/mol) : 468.800
Num. heavy atoms : 34
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.910
Num. rotatable bonds : 2
Num. H-bond acceptors : 2
Num. H-bond donors : 0
Molar Refractivity : 144.880
Plasma TPSA : 26.300

Lipophilicity

Log Po/w (iLOGP) : 4.890
Log Po/w (XLOGP3) : 9.580
Log Po/w (WLOGP) : 8.600
Log Po/w (MLOGP) : 7.080
Log Po/w (SILICOS-IT) : 7.030
Consensus Log Po/w : 7.430

Water Solubility

Log S (ESOL) : -8.650
Solubility : 1.05E-06 mg/ml; 2.24E-09 mol/l
Class : Poorly soluble
Log S (Ali) : -10.040
Solubility : 4.23E-08 mg/ml; 9.02E-11 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -7.320
Solubility : 2.22E-05 mg/ml; 4.74E-08 mol/l
Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.174
BBB permeant : 0.599
P-gp substrate : No
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) : -2.820

Druglikeness

Lipinski : 1
Ghose : 3
Veber : 0
Egan : 1
Muegge : 1
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Lipids and lipid-like molecules
Class : Prenol lipids
Subclass : Triterpenoids
Parent Level 1 : Triterpenoids