Chemoinformaics analysis of 3beta-(Formyloxy)urs-12-ene-28-oic acid
Molecular Weight | 484.721 | nRot | 3 |
Heavy Atom Molecular Weight | 436.337 | nRig | 28 |
Exact Molecular Weight | 484.355 | nRing | 5 |
Solubility: LogS | -5.213 | nHRing | 0 |
Solubility: LogP | 6.351 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | 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 | 31 | 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 | 86.9841 |
nHD | 1 | BPOL | 51.6259 |
QED | 0.338 |
Synth | 4.915 |
Natural Product Likeliness | 3.175 |
NR-PPAR-gamma | 0.929 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.008 |
CACO-2 | -5.177 |
MDCK | 0.0000143 |
BBB | 0.788 |
PPB | 0.981993 |
VDSS | 0.579 |
FU | 0.0218189 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.329 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.954 |
CYP2c9-inh | 0.115 |
CYP2c9-sub | 0.767 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.222 |
CYP3a4-inh | 0.166 |
CYP3a4-sub | 0.511 |
CL | 2.159 |
T12 | 0.015 |
hERG | 0 |
Ames | 0.006 |
ROA | 0.198 |
SkinSen | 0.013 |
Carcinogencity | 0.061 |
EI | 0.042 |
Respiratory | 0.962 |
NR-Aromatase | 0.838 |
Antiviral | Yes |
Prediction | 0.607184 |