Chemoinformaics analysis of Crosemperine
Molecular Weight | 368.45 | nRot | 1 |
Heavy Atom Molecular Weight | 338.21 | nRig | 20 |
Exact Molecular Weight | 368.207 | nRing | 3 |
Solubility: LogS | -0.578 | nHRing | 3 |
Solubility: LogP | 0.252 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 19 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 57.6458 |
nHD | 2 | BPOL | 37.5842 |
QED | 0.4 |
Synth | 5.695 |
Natural Product Likeliness | 2.058 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.979 |
HIA | 0.951 |
CACO-2 | -5.593 |
MDCK | 0.000380996 |
BBB | 0.045 |
PPB | 0.486104 |
VDSS | 0.895 |
FU | 0.692982 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.09 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.61 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.047 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.125 |
CYP3a4-inh | 0.03 |
CYP3a4-sub | 0.847 |
CL | 7.496 |
T12 | 0.961 |
hERG | 0.009 |
Ames | 0.254 |
ROA | 0.261 |
SkinSen | 0.175 |
Carcinogencity | 0.963 |
EI | 0.051 |
Respiratory | 0.229 |
NR-Aromatase | 0.001 |
Antiviral | Yes |
Prediction | 0.713281 |