Chemoinformaics analysis of Kessane
Molecular Weight | 222.372 | nRot | 0 |
Heavy Atom Molecular Weight | 196.164 | nRig | 14 |
Exact Molecular Weight | 222.198 | nRing | 4 |
Solubility: LogS | -4.646 | nHRing | 2 |
Solubility: LogP | 4.575 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 15 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 43.1886 |
nHD | 0 | BPOL | 27.8194 |
QED | 0.601 |
Synth | 4.877 |
Natural Product Likeliness | 3.207 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.118 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.645 |
MDCK | 0.0000159 |
BBB | 0.778 |
PPB | 0.967912 |
VDSS | 2.175 |
FU | 0.0306032 |
CYP1A2-inh | 0.17 |
CYP1A2-sub | 0.667 |
CYP2c19-inh | 0.146 |
CYP2c19-sub | 0.949 |
CYP2c9-inh | 0.358 |
CYP2c9-sub | 0.437 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.763 |
CYP3a4-inh | 0.094 |
CYP3a4-sub | 0.482 |
CL | 13.441 |
T12 | 0.128 |
hERG | 0.033 |
Ames | 0.011 |
ROA | 0.026 |
SkinSen | 0.186 |
Carcinogencity | 0.16 |
EI | 0.082 |
Respiratory | 0.957 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.859603 |