Chemoinformaics analysis of ACHILLIN
Molecular Weight | 246.306 | nRot | 0 |
Heavy Atom Molecular Weight | 228.162 | nRig | 16 |
Exact Molecular Weight | 246.126 | nRing | 3 |
Solubility: LogS | -3.186 | nHRing | 1 |
Solubility: LogP | 3.255 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 39.4583 |
nHD | 0 | BPOL | 21.5297 |
QED | 0.764 |
Synth | 4.342 |
Natural Product Likeliness | 1.031 |
NR-PPAR-gamma | 0.808 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.012 |
Pgp-sub | 0.572 |
HIA | 0.008 |
CACO-2 | -4.84 |
MDCK | 0.0000224 |
BBB | 0.462 |
PPB | 0.950971 |
VDSS | 1.491 |
FU | 0.0455943 |
CYP1A2-inh | 0.553 |
CYP1A2-sub | 0.766 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.803 |
CYP2c9-inh | 0.385 |
CYP2c9-sub | 0.836 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.465 |
CYP3a4-inh | 0.073 |
CYP3a4-sub | 0.429 |
CL | 13.56 |
T12 | 0.606 |
hERG | 0.002 |
Ames | 0.016 |
ROA | 0.752 |
SkinSen | 0.566 |
Carcinogencity | 0.596 |
EI | 0.066 |
Respiratory | 0.923 |
NR-Aromatase | 0.83 |
Antiviral | Yes |
Prediction | 0.770264 |