Chemoinformaics analysis of Heptyl formate
Molecular Weight | 144.214 | nRot | 7 |
Heavy Atom Molecular Weight | 128.086 | nRig | 1 |
Exact Molecular Weight | 144.115 | nRing | 0 |
Solubility: LogS | -2.529 | nHRing | 0 |
Solubility: LogP | 3.172 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | 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 | 25.6327 |
nHD | 0 | BPOL | 18.6553 |
QED | 0.404 |
Synth | 2.162 |
Natural Product Likeliness | 0.787 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.014 |
HIA | 0.005 |
CACO-2 | -4.443 |
MDCK | 0.0000327 |
BBB | 0.998 |
PPB | 0.458533 |
VDSS | 1.08 |
FU | 0.508932 |
CYP1A2-inh | 0.977 |
CYP1A2-sub | 0.45 |
CYP2c19-inh | 0.662 |
CYP2c19-sub | 0.365 |
CYP2c9-inh | 0.336 |
CYP2c9-sub | 0.634 |
CYP2d6-inh | 0.083 |
CYP2d6-sub | 0.192 |
CYP3a4-inh | 0.058 |
CYP3a4-sub | 0.141 |
CL | 5.872 |
T12 | 0.687 |
hERG | 0.015 |
Ames | 0.009 |
ROA | 0.024 |
SkinSen | 0.892 |
Carcinogencity | 0.665 |
EI | 0.974 |
Respiratory | 0.254 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.939148 |