Chemoinformaics analysis of beta-Amyrin benzoate


Molecular Weight 530.837 nRot 2
Heavy Atom Molecular Weight 476.405 nRig 33
Exact Molecular Weight 530.412 nRing 6
Solubility: LogS -7.195 nHRing 0
Solubility: LogP 9.036 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 93 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 39 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 54 No. of Saturated Hetero Cycles 0
No. of Carbon atom 37 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 99.4008
nHD 0 BPOL 56.7772
QED 0.281
Synth 4.494
Natural Product Likeliness 2.624
NR-PPAR-gamma 0.097
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.955
Pgp-sub 0
HIA 0.008
CACO-2 -5.028
MDCK 0.00000665
BBB 0.012
PPB 1.0151
VDSS 2.665
FU 0.024825
CYP1A2-inh 0.016
CYP1A2-sub 0.293
CYP2c19-inh 0.085
CYP2c19-sub 0.956
CYP2c9-inh 0.067
CYP2c9-sub 0.71
CYP2d6-inh 0.039
CYP2d6-sub 0.276
CYP3a4-inh 0.213
CYP3a4-sub 0.599
CL 9.943
T12 0.004
hERG 0.003
Ames 0.018
ROA 0.049
SkinSen 0.062
Carcinogencity 0.011
EI 0.498
Respiratory 0.929
NR-Aromatase 0.516
Antiviral Yes
Prediction 0.602145