Chemoinformaics analysis of Agrimol B
Molecular Weight | 682.763 | nRot | 15 |
Heavy Atom Molecular Weight | 636.395 | nRig | 21 |
Exact Molecular Weight | 682.299 | nRing | 3 |
Solubility: LogS | -3.355 | nHRing | 0 |
Solubility: LogP | 7.558 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 95 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 3 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 37 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 12 | No. of Arom Bond | 18 |
nHA | 12 | APOL | 102.086 |
nHD | 7 | BPOL | 52.2235 |
QED | 0.084 |
Synth | 4.059 |
Natural Product Likeliness | 0.863 |
NR-PPAR-gamma | 0.044 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.845 |
Pgp-sub | 0.905 |
HIA | 0.707 |
CACO-2 | -6.15 |
MDCK | 0.0000117 |
BBB | 0 |
PPB | 0.982573 |
VDSS | 0.309 |
FU | 0.0171501 |
CYP1A2-inh | 0.03 |
CYP1A2-sub | 0.937 |
CYP2c19-inh | 0.138 |
CYP2c19-sub | 0.17 |
CYP2c9-inh | 0.285 |
CYP2c9-sub | 0.706 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.166 |
CYP3a4-inh | 0.063 |
CYP3a4-sub | 0.404 |
CL | 5.113 |
T12 | 0.088 |
hERG | 0.069 |
Ames | 0.052 |
ROA | 0.018 |
SkinSen | 0.969 |
Carcinogencity | 0.017 |
EI | 0.903 |
Respiratory | 0.016 |
NR-Aromatase | 0.844 |
Antiviral | Yes |
Prediction | 0.930568 |