Chemoinformaics analysis of KAUR-16-EN-19-OIC-ACID
Molecular Weight | 302.458 | nRot | 1 |
Heavy Atom Molecular Weight | 272.218 | nRig | 21 |
Exact Molecular Weight | 302.225 | nRing | 4 |
Solubility: LogS | -4.793 | nHRing | 0 |
Solubility: LogP | 4.432 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 55.0078 |
nHD | 1 | BPOL | 30.9642 |
QED | 0.689 |
Synth | 5.468 |
Natural Product Likeliness | 3.104 |
NR-PPAR-gamma | 0.825 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -5.173 |
MDCK | 0.0000183 |
BBB | 0.373 |
PPB | 0.925117 |
VDSS | 0.521 |
FU | 0.0418417 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.453 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.878 |
CYP2c9-inh | 0.126 |
CYP2c9-sub | 0.167 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.351 |
CYP3a4-inh | 0.183 |
CYP3a4-sub | 0.107 |
CL | 0.741 |
T12 | 0.127 |
hERG | 0.004 |
Ames | 0.016 |
ROA | 0.072 |
SkinSen | 0.03 |
Carcinogencity | 0.099 |
EI | 0.292 |
Respiratory | 0.952 |
NR-Aromatase | 0.319 |
Antiviral | No |
Prediction | 0.692111 |