Chemoinformaics analysis of AC1NSWBA
Molecular Weight | 668.513 | nRot | 8 |
Heavy Atom Molecular Weight | 640.289 | nRig | 27 |
Exact Molecular Weight | 668.122 | nRing | 4 |
Solubility: LogS | -2.13 | nHRing | 2 |
Solubility: LogP | -0.941 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 2 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 28 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 19 | No. of Arom Bond | 12 |
nHA | 18 | APOL | 80.6682 |
nHD | 9 | BPOL | 41.1098 |
QED | 0.074 |
Synth | 5.034 |
Natural Product Likeliness | 1.57 |
NR-PPAR-gamma | 0.505 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.909 |
HIA | 0.996 |
CACO-2 | -6.616 |
MDCK | 0.0000382 |
BBB | 0.024 |
PPB | 0.842311 |
VDSS | 0.644 |
FU | 0.194503 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.03 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.038 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.035 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.093 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.006 |
CL | 2.317 |
T12 | 0.941 |
hERG | 0.033 |
Ames | 0.031 |
ROA | 0 |
SkinSen | 0.597 |
Carcinogencity | 0.028 |
EI | 0.011 |
Respiratory | 0.022 |
NR-Aromatase | 0.726 |
Antiviral | Yes |
Prediction | 0.668706 |