Chemoinformaics analysis of Propyl formate
Molecular Weight | 88.106 | nRot | 3 |
Heavy Atom Molecular Weight | 80.042 | nRig | 6 |
Exact Molecular Weight | 88.0524 | nRing | 0 |
Solubility: LogS | -1.732 | nHRing | 0 |
Solubility: LogP | 2.574 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 14 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 6 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 4 | 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 | 13.6183 |
nHD | 0 | BPOL | 10.6297 |
QED | 0.62 |
Synth | 1.604 |
Natural Product Likeliness | -1.471 |
NR-PPAR-gamma | 0.029 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.002 |
CACO-2 | -4.222 |
MDCK | 0.0000274 |
BBB | 0.963 |
PPB | 0.761819 |
VDSS | 2.8 |
FU | 0.223993 |
CYP1A2-inh | 0.908 |
CYP1A2-sub | 0.827 |
CYP2c19-inh | 0.324 |
CYP2c19-sub | 0.464 |
CYP2c9-inh | 0.082 |
CYP2c9-sub | 0.617 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.44 |
CYP3a4-inh | 0.029 |
CYP3a4-sub | 0.231 |
CL | 5.18 |
T12 | 0.589 |
hERG | 0.055 |
Ames | 0.018 |
ROA | 0.519 |
SkinSen | 0.607 |
Carcinogencity | 0.102 |
EI | 0.99 |
Respiratory | 0.906 |
NR-Aromatase | 0.024 |
Antiviral | No |
Prediction | 0.984927 |