Chemoinformaics analysis of NIMOLICINOIC-ACID
Molecular Weight | 532.586 | nRot | 6 |
Heavy Atom Molecular Weight | 496.298 | nRig | 27 |
Exact Molecular Weight | 532.231 | nRing | 5 |
Solubility: LogS | -3.962 | nHRing | 3 |
Solubility: LogP | 2.192 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 28 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 10 | No. of Arom Bond | 5 |
nHA | 9 | APOL | 78.7845 |
nHD | 2 | BPOL | 46.5315 |
QED | 0.412 |
Synth | 5.773 |
Natural Product Likeliness | 3.005 |
NR-PPAR-gamma | 0.848 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.082 |
Pgp-sub | 0.004 |
HIA | 0.085 |
CACO-2 | -5.472 |
MDCK | 0.0000536 |
BBB | 0.87 |
PPB | 0.761837 |
VDSS | 0.374 |
FU | 0.251124 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.09 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.623 |
CYP2c9-inh | 0.03 |
CYP2c9-sub | 0.097 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.101 |
CYP3a4-inh | 0.033 |
CYP3a4-sub | 0.285 |
CL | 8.124 |
T12 | 0.238 |
hERG | 0.001 |
Ames | 0.067 |
ROA | 0.973 |
SkinSen | 0.027 |
Carcinogencity | 0.394 |
EI | 0.171 |
Respiratory | 0.974 |
NR-Aromatase | 0.053 |
Antiviral | Yes |
Prediction | 0.844301 |