Chemoinformaics analysis of AC1O52OW
Molecular Weight | 396.487 | nRot | 9 |
Heavy Atom Molecular Weight | 368.263 | nRig | 19 |
Exact Molecular Weight | 396.205 | nRing | 3 |
Solubility: LogS | -4.259 | nHRing | 1 |
Solubility: LogP | 3.002 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 4 | No. of Arom Bond | 10 |
nHA | 3 | APOL | 62.4882 |
nHD | 3 | BPOL | 31.8338 |
QED | 0.564 |
Synth | 3.544 |
Natural Product Likeliness | 0.895 |
NR-PPAR-gamma | 0.509 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.015 |
CACO-2 | -4.627 |
MDCK | 0.0000482 |
BBB | 0.052 |
PPB | 0.961652 |
VDSS | 0.212 |
FU | 0.0279013 |
CYP1A2-inh | 0.035 |
CYP1A2-sub | 0.377 |
CYP2c19-inh | 0.085 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.144 |
CYP2c9-sub | 0.976 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.479 |
CYP3a4-inh | 0.176 |
CYP3a4-sub | 0.083 |
CL | 6.806 |
T12 | 0.921 |
hERG | 0.019 |
Ames | 0.005 |
ROA | 0.774 |
SkinSen | 0.196 |
Carcinogencity | 0.313 |
EI | 0.014 |
Respiratory | 0.036 |
NR-Aromatase | 0.023 |
Antiviral | No |
Prediction | 0.593669 |