Chemoinformaics analysis of CHERIMOLINE
Molecular Weight | 638.927 | nRot | 25 |
Heavy Atom Molecular Weight | 572.399 | nRig | 15 |
Exact Molecular Weight | 638.476 | nRing | 3 |
Solubility: LogS | -4.951 | nHRing | 3 |
Solubility: LogP | 6.759 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 111 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 66 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 37 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 112.214 |
nHD | 4 | BPOL | 72.2877 |
QED | 0.07 |
Synth | 4.898 |
Natural Product Likeliness | 1.172 |
NR-PPAR-gamma | 0.969 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.063 |
Pgp-sub | 0.185 |
HIA | 0.258 |
CACO-2 | -5.328 |
MDCK | 0.0000152 |
BBB | 0.007 |
PPB | 0.959104 |
VDSS | 1.043 |
FU | 0.029584 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.653 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.037 |
CYP2c9-sub | 0.905 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.24 |
CYP3a4-inh | 0.056 |
CYP3a4-sub | 0.029 |
CL | 10.323 |
T12 | 0.07 |
hERG | 0.023 |
Ames | 0.051 |
ROA | 0.354 |
SkinSen | 0.964 |
Carcinogencity | 0.022 |
EI | 0.008 |
Respiratory | 0.135 |
NR-Aromatase | 0.94 |
Antiviral | Yes |
Prediction | 0.647463 |