Chemoinformaics analysis of beta-Amyrin palmitate


Molecular Weight 665.144 nRot 15
Heavy Atom Molecular Weight 584.504 nRig 27
Exact Molecular Weight 664.616 nRing 5
Solubility: LogS -4.431 nHRing 0
Solubility: LogP 2.052 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 128 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 48 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 80 No. of Saturated Hetero Cycles 0
No. of Carbon atom 46 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 131.767
nHD 0 BPOL 82.8606
QED 0.533
Synth 3.176
Natural Product Likeliness 1.015
NR-PPAR-gamma 0.808
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.013
Pgp-sub 0.005
HIA 0.004
CACO-2 -4.93
MDCK 0.0000265
BBB 0.529
PPB 0.908093
VDSS 0.525
FU 0.0331004
CYP1A2-inh 0.928
CYP1A2-sub 0.767
CYP2c19-inh 0.629
CYP2c19-sub 0.346
CYP2c9-inh 0.554
CYP2c9-sub 0.429
CYP2d6-inh 0.054
CYP2d6-sub 0.458
CYP3a4-inh 0.298
CYP3a4-sub 0.419
CL 6.862
T12 0.332
hERG 0.162
Ames 0.744
ROA 0.876
SkinSen 0.04
Carcinogencity 0.562
EI 0.014
Respiratory 0.036
NR-Aromatase 0.905
Antiviral Yes
Prediction 0.694905