Chemoinformaics analysis of AC1O44KO
Molecular Weight | 220.356 | nRot | 0 |
Heavy Atom Molecular Weight | 196.164 | nRig | 13 |
Exact Molecular Weight | 220.183 | nRing | 3 |
Solubility: LogS | -3.615 | nHRing | 0 |
Solubility: LogP | 3.887 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 41.855 |
nHD | 1 | BPOL | 24.077 |
QED | 0.619 |
Synth | 4.517 |
Natural Product Likeliness | 2.954 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.02 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.477 |
MDCK | 0.0000183 |
BBB | 0.791 |
PPB | 0.88523 |
VDSS | 1.046 |
FU | 0.137962 |
CYP1A2-inh | 0.113 |
CYP1A2-sub | 0.464 |
CYP2c19-inh | 0.335 |
CYP2c19-sub | 0.935 |
CYP2c9-inh | 0.34 |
CYP2c9-sub | 0.783 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.533 |
CYP3a4-inh | 0.279 |
CYP3a4-sub | 0.432 |
CL | 12.55 |
T12 | 0.059 |
hERG | 0.005 |
Ames | 0.007 |
ROA | 0.127 |
SkinSen | 0.043 |
Carcinogencity | 0.495 |
EI | 0.042 |
Respiratory | 0.94 |
NR-Aromatase | 0.84 |
Antiviral | Yes |
Prediction | 0.881598 |