Chemoinformaics analysis of 1-NITROPROPANE
Molecular Weight | 89.094 | nRot | 2 |
Heavy Atom Molecular Weight | 82.038 | nRig | 1 |
Exact Molecular Weight | 89.0477 | nRing | 0 |
Solubility: LogS | -0.874 | nHRing | 0 |
Solubility: LogP | 0.829 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 13 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 6 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 7 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 3 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 12.3816 |
nHD | 0 | BPOL | 8.18845 |
QED | 0.368 |
Synth | 2.989 |
Natural Product Likeliness | -0.335 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.006 |
HIA | 0.003 |
CACO-2 | -4.208 |
MDCK | 0.000320138 |
BBB | 0.937 |
PPB | 0.478407 |
VDSS | 0.754 |
FU | 0.650575 |
CYP1A2-inh | 0.361 |
CYP1A2-sub | 0.627 |
CYP2c19-inh | 0.155 |
CYP2c19-sub | 0.762 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.426 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.552 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.188 |
CL | 8.651 |
T12 | 0.769 |
hERG | 0.046 |
Ames | 0.334 |
ROA | 0.763 |
SkinSen | 0.85 |
Carcinogencity | 0.532 |
EI | 0.987 |
Respiratory | 0.793 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.9731 |