Chemoinformaics analysis of Acetyl-Beta-Boswellic-Acid


Molecular Weight 498.748 nRot 2
Heavy Atom Molecular Weight 448.348 nRig 28
Exact Molecular Weight 498.371 nRing 5
Solubility: LogS -5.263 nHRing 0
Solubility: LogP 6.254 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 86 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 89.9876
nHD 1 BPOL 53.6324
QED 0.313
Synth 4.907
Natural Product Likeliness 3.165
NR-PPAR-gamma 0.874
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0
HIA 0.01
CACO-2 -5.063
MDCK 0.0000156
BBB 0.563
PPB 1.00015
VDSS 0.722
FU 0.0198782
CYP1A2-inh 0.008
CYP1A2-sub 0.421
CYP2c19-inh 0.019
CYP2c19-sub 0.96
CYP2c9-inh 0.083
CYP2c9-sub 0.292
CYP2d6-inh 0.004
CYP2d6-sub 0.125
CYP3a4-inh 0.136
CYP3a4-sub 0.612
CL 2.325
T12 0.021
hERG 0.001
Ames 0.014
ROA 0.285
SkinSen 0.022
Carcinogencity 0.063
EI 0.17
Respiratory 0.954
NR-Aromatase 0.812
Antiviral Yes
Prediction 0.730404