Chemoinformaics analysis of Skimmin
Molecular Weight | 324.285 | nRot | 3 |
Heavy Atom Molecular Weight | 308.157 | nRig | 23 |
Exact Molecular Weight | 324.085 | nRing | 3 |
Solubility: LogS | -4.438 | nHRing | 2 |
Solubility: LogP | 4.593 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | 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 | 10 |
No. of Oxygen atom | 8 | No. of Arom Bond | 11 |
nHA | 8 | APOL | 42.1347 |
nHD | 4 | BPOL | 22.1273 |
QED | 0.741 |
Synth | 2.738 |
Natural Product Likeliness | 0.314 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.95 |
Pgp-sub | 0.039 |
HIA | 0.004 |
CACO-2 | -4.686 |
MDCK | 0.0000378 |
BBB | 0.958 |
PPB | 0.771411 |
VDSS | 1.729 |
FU | 0.0306495 |
CYP1A2-inh | 0.627 |
CYP1A2-sub | 0.958 |
CYP2c19-inh | 0.574 |
CYP2c19-sub | 0.908 |
CYP2c9-inh | 0.115 |
CYP2c9-sub | 0.697 |
CYP2d6-inh | 0.987 |
CYP2d6-sub | 0.938 |
CYP3a4-inh | 0.585 |
CYP3a4-sub | 0.916 |
CL | 10.805 |
T12 | 0.464 |
hERG | 0.955 |
Ames | 0.185 |
ROA | 0.186 |
SkinSen | 0.936 |
Carcinogencity | 0.181 |
EI | 0.007 |
Respiratory | 0.894 |
NR-Aromatase | 0.621 |
Antiviral | Yes |
Prediction | 0.680288 |