Chemoinformaics analysis of GENIPINIC-ACID
Molecular Weight | 242.227 | nRot | 3 |
Heavy Atom Molecular Weight | 228.115 | nRig | 11 |
Exact Molecular Weight | 242.079 | nRing | 2 |
Solubility: LogS | -1.513 | nHRing | 1 |
Solubility: LogP | -0.028 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 32.5171 |
nHD | 2 | BPOL | 19.2529 |
QED | 0.408 |
Synth | 4.429 |
Natural Product Likeliness | 1.857 |
NR-PPAR-gamma | 0.231 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.011 |
HIA | 0.038 |
CACO-2 | -5.755 |
MDCK | 0.00151372 |
BBB | 0.559 |
PPB | 0.309725 |
VDSS | 0.593 |
FU | 0.759254 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.169 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.082 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.096 |
CYP2d6-inh | 0.028 |
CYP2d6-sub | 0.141 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.04 |
CL | 2.464 |
T12 | 0.855 |
hERG | 0.004 |
Ames | 0.009 |
ROA | 0.112 |
SkinSen | 0.096 |
Carcinogencity | 0.724 |
EI | 0.277 |
Respiratory | 0.361 |
NR-Aromatase | 0.011 |
Antiviral | Yes |
Prediction | 0.687808 |