Chemoinformaics analysis of Casegravol
Molecular Weight | 276.288 | nRot | 4 |
Heavy Atom Molecular Weight | 260.16 | nRig | 14 |
Exact Molecular Weight | 276.1 | nRing | 2 |
Solubility: LogS | -3.661 | nHRing | 1 |
Solubility: LogP | 3.435 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 5 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 39.7287 |
nHD | 2 | BPOL | 20.3913 |
QED | 0.552 |
Synth | 4.091 |
Natural Product Likeliness | 2.821 |
NR-PPAR-gamma | 0.631 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.564 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.652 |
MDCK | 0.0000161 |
BBB | 0.958 |
PPB | 0.687809 |
VDSS | 0.887 |
FU | 0.323371 |
CYP1A2-inh | 0.148 |
CYP1A2-sub | 0.643 |
CYP2c19-inh | 0.125 |
CYP2c19-sub | 0.699 |
CYP2c9-inh | 0.246 |
CYP2c9-sub | 0.832 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.903 |
CYP3a4-inh | 0.034 |
CYP3a4-sub | 0.247 |
CL | 8.617 |
T12 | 0.509 |
hERG | 0.016 |
Ames | 0.019 |
ROA | 0.08 |
SkinSen | 0.07 |
Carcinogencity | 0.396 |
EI | 0.308 |
Respiratory | 0.75 |
NR-Aromatase | 0.026 |
Antiviral | Yes |
Prediction | 0.738072 |