Chemoinformaics analysis of 1-Nitro-.Beta.
Molecular Weight | 363.275 | nRot | 6 |
Heavy Atom Molecular Weight | 346.139 | nRig | 10 |
Exact Molecular Weight | 363.08 | nRing | 1 |
Solubility: LogS | -2.276 | nHRing | 1 |
Solubility: LogP | 0.416 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 13 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 42.9675 |
nHD | 0 | BPOL | 30.3725 |
QED | 0.193 |
Synth | 4.23 |
Natural Product Likeliness | 1.232 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.569 |
Pgp-sub | 0.001 |
HIA | 0.977 |
CACO-2 | -5.229 |
MDCK | 0.000123246 |
BBB | 0.086 |
PPB | 0.242546 |
VDSS | 0.614 |
FU | 0.696059 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.032 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.024 |
CYP2d6-inh | 0.384 |
CYP2d6-sub | 0.078 |
CYP3a4-inh | 0.028 |
CYP3a4-sub | 0.245 |
CL | 3.183 |
T12 | 0.757 |
hERG | 0.001 |
Ames | 0.097 |
ROA | 0.195 |
SkinSen | 0.121 |
Carcinogencity | 0.841 |
EI | 0.084 |
Respiratory | 0.01 |
NR-Aromatase | 0.001 |
Antiviral | Yes |
Prediction | 0.874599 |