Chemoinformaics analysis of Chaplashin
Molecular Weight | 452.503 | nRot | 4 |
Heavy Atom Molecular Weight | 424.279 | nRig | 24 |
Exact Molecular Weight | 452.184 | nRing | 4 |
Solubility: LogS | -3.941 | nHRing | 2 |
Solubility: LogP | 5.04 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 67.7042 |
nHD | 3 | BPOL | 34.1658 |
QED | 0.53 |
Synth | 3.774 |
Natural Product Likeliness | 2.308 |
NR-PPAR-gamma | 0.945 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.856 |
Pgp-sub | 0.012 |
HIA | 0.015 |
CACO-2 | -4.764 |
MDCK | 0.0000119 |
BBB | 0.008 |
PPB | 0.975919 |
VDSS | 0.465 |
FU | 0.0301598 |
CYP1A2-inh | 0.352 |
CYP1A2-sub | 0.804 |
CYP2c19-inh | 0.439 |
CYP2c19-sub | 0.14 |
CYP2c9-inh | 0.842 |
CYP2c9-sub | 0.96 |
CYP2d6-inh | 0.682 |
CYP2d6-sub | 0.678 |
CYP3a4-inh | 0.424 |
CYP3a4-sub | 0.238 |
CL | 3.267 |
T12 | 0.292 |
hERG | 0.003 |
Ames | 0.465 |
ROA | 0.231 |
SkinSen | 0.215 |
Carcinogencity | 0.12 |
EI | 0.474 |
Respiratory | 0.052 |
NR-Aromatase | 0.952 |
Antiviral | Yes |
Prediction | 0.767011 |