Chemoinformaics analysis of 3-O-ACETYL-11-KETO-BETA-BOSWELLIC-ACID


Molecular Weight 512.731 nRot 2
Heavy Atom Molecular Weight 464.347 nRig 29
Exact Molecular Weight 512.35 nRing 5
Solubility: LogS -5.083 nHRing 0
Solubility: LogP 5.097 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 85 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 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 5 No. of Arom Bond 0
nHA 4 APOL 89.4561
nHD 1 BPOL 52.4939
QED 0.41
Synth 4.975
Natural Product Likeliness 3.124
NR-PPAR-gamma 0.909
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.227
Pgp-sub 0
HIA 0.012
CACO-2 -5.14
MDCK 0.0000188
BBB 0.191
PPB 0.995436
VDSS 0.628
FU 0.0293442
CYP1A2-inh 0.005
CYP1A2-sub 0.55
CYP2c19-inh 0.021
CYP2c19-sub 0.954
CYP2c9-inh 0.115
CYP2c9-sub 0.226
CYP2d6-inh 0.001
CYP2d6-sub 0.092
CYP3a4-inh 0.203
CYP3a4-sub 0.692
CL 1.636
T12 0.04
hERG 0.001
Ames 0.023
ROA 0.374
SkinSen 0.038
Carcinogencity 0.043
EI 0.15
Respiratory 0.969
NR-Aromatase 0.829
Antiviral Yes
Prediction 0.688514