Chemoinformaics analysis of IVHD-valtrate
Molecular Weight | 540.606 | nRot | 11 |
Heavy Atom Molecular Weight | 500.286 | nRig | 17 |
Exact Molecular Weight | 540.257 | nRing | 3 |
Solubility: LogS | -4.335 | nHRing | 2 |
Solubility: LogP | 3.325 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 27 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 80.5837 |
nHD | 1 | BPOL | 54.0163 |
QED | 0.234 |
Synth | 5.395 |
Natural Product Likeliness | 2.355 |
NR-PPAR-gamma | 0.021 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.982 |
Pgp-sub | 0.009 |
HIA | 0.026 |
CACO-2 | -4.812 |
MDCK | 0.0000857 |
BBB | 0.93 |
PPB | 0.597421 |
VDSS | 0.711 |
FU | 0.330032 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.041 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.719 |
CYP2c9-inh | 0.183 |
CYP2c9-sub | 0.062 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.057 |
CYP3a4-inh | 0.353 |
CYP3a4-sub | 0.457 |
CL | 8.199 |
T12 | 0.139 |
hERG | 0.008 |
Ames | 0.977 |
ROA | 0.939 |
SkinSen | 0.058 |
Carcinogencity | 0.954 |
EI | 0.011 |
Respiratory | 0.113 |
NR-Aromatase | 0.04 |
Antiviral | Yes |
Prediction | 0.87485 |