Chemoinformaics analysis of Chitraline
Molecular Weight | 594.708 | nRot | 6 |
Heavy Atom Molecular Weight | 556.404 | nRig | 37 |
Exact Molecular Weight | 594.273 | nRing | 7 |
Solubility: LogS | -3.825 | nHRing | 2 |
Solubility: LogP | 5.399 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 4 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 36 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 24 |
No. of Oxygen atom | 6 | No. of Arom Bond | 24 |
nHA | 8 | APOL | 92.4701 |
nHD | 3 | BPOL | 46.7499 |
QED | 0.245 |
Synth | 3.858 |
Natural Product Likeliness | 1.217 |
NR-PPAR-gamma | 0.043 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.966 |
Pgp-sub | 0.067 |
HIA | 0.011 |
CACO-2 | -5.637 |
MDCK | 0.0000164 |
BBB | 0.097 |
PPB | 0.937558 |
VDSS | 1.37 |
FU | 0.0915041 |
CYP1A2-inh | 0.12 |
CYP1A2-sub | 0.965 |
CYP2c19-inh | 0.051 |
CYP2c19-sub | 0.807 |
CYP2c9-inh | 0.036 |
CYP2c9-sub | 0.478 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.954 |
CYP3a4-inh | 0.051 |
CYP3a4-sub | 0.937 |
CL | 12.832 |
T12 | 0.427 |
hERG | 0.92 |
Ames | 0.218 |
ROA | 0.237 |
SkinSen | 0.934 |
Carcinogencity | 0.033 |
EI | 0.005 |
Respiratory | 0.389 |
NR-Aromatase | 0.11 |
Antiviral | Yes |
Prediction | 0.741332 |