Chemoinformaics analysis of Isopropyl acetate
Molecular Weight | 102.133 | nRot | 1 |
Heavy Atom Molecular Weight | 92.053 | nRig | 1 |
Exact Molecular Weight | 102.068 | nRing | 0 |
Solubility: LogS | -0.697 | nHRing | 0 |
Solubility: LogP | 0.922 | 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 | 0.461 |
Synth | 2.06 |
Natural Product Likeliness | 0.368 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.249 |
MDCK | 0.0000593 |
BBB | 0.995 |
PPB | 0.161055 |
VDSS | 0.967 |
FU | 0.776412 |
CYP1A2-inh | 0.844 |
CYP1A2-sub | 0.112 |
CYP2c19-inh | 0.088 |
CYP2c19-sub | 0.707 |
CYP2c9-inh | 0.068 |
CYP2c9-sub | 0.138 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.08 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.251 |
CL | 8.072 |
T12 | 0.822 |
hERG | 0.005 |
Ames | 0.036 |
ROA | 0.018 |
SkinSen | 0.288 |
Carcinogencity | 0.135 |
EI | 0.992 |
Respiratory | 0.025 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.946276 |