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 |