Chemoinformaics analysis of 4-(2-NITROETHYL)PHENOL-O-PRIMEVEROSIDE
Molecular Weight | 461.42 | nRot | 8 |
Heavy Atom Molecular Weight | 434.204 | nRig | 19 |
Exact Molecular Weight | 461.153 | nRing | 3 |
Solubility: LogS | -1.218 | nHRing | 2 |
Solubility: LogP | -1.799 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 1 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 19 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 12 | No. of Arom Bond | 6 |
nHA | 12 | APOL | 60.4574 |
nHD | 6 | BPOL | 35.1966 |
QED | 0.171 |
Synth | 4.43 |
Natural Product Likeliness | 1.494 |
NR-PPAR-gamma | 0.025 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.864 |
HIA | 0.975 |
CACO-2 | -5.689 |
MDCK | 0.000232178 |
BBB | 0.432 |
PPB | 0.307585 |
VDSS | 0.42 |
FU | 0.39475 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.022 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.172 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.402 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.197 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.01 |
CL | 1.265 |
T12 | 0.305 |
hERG | 0.377 |
Ames | 0.239 |
ROA | 0.313 |
SkinSen | 0.037 |
Carcinogencity | 0.637 |
EI | 0.009 |
Respiratory | 0.036 |
NR-Aromatase | 0.136 |
Antiviral | Yes |
Prediction | 0.635363 |