Chemoinformaics analysis of Butyl formate
Molecular Weight | 102.133 | nRot | 4 |
Heavy Atom Molecular Weight | 92.053 | nRig | 2 |
Exact Molecular Weight | 102.068 | nRing | 0 |
Solubility: LogS | -1.846 | nHRing | 0 |
Solubility: LogP | 2.193 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 16.6219 |
nHD | 0 | BPOL | 12.6361 |
QED | 0.528 |
Synth | 2.666 |
Natural Product Likeliness | 1.461 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.022 |
HIA | 0.006 |
CACO-2 | -4.295 |
MDCK | 0.0000302 |
BBB | 0.995 |
PPB | 0.747312 |
VDSS | 0.657 |
FU | 0.318909 |
CYP1A2-inh | 0.678 |
CYP1A2-sub | 0.807 |
CYP2c19-inh | 0.213 |
CYP2c19-sub | 0.754 |
CYP2c9-inh | 0.049 |
CYP2c9-sub | 0.894 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.824 |
CYP3a4-inh | 0.029 |
CYP3a4-sub | 0.18 |
CL | 10.287 |
T12 | 0.842 |
hERG | 0.015 |
Ames | 0.008 |
ROA | 0.02 |
SkinSen | 0.682 |
Carcinogencity | 0.502 |
EI | 0.991 |
Respiratory | 0.02 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.939276 |