Chemoinformaics analysis of CLEISTANTHIN E
Molecular Weight | 876.858 | nRot | 16 |
Heavy Atom Molecular Weight | 824.442 | nRig | 43 |
Exact Molecular Weight | 876.305 | nRing | 8 |
Solubility: LogS | -4.117 | nHRing | 5 |
Solubility: LogP | 1.328 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 114 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 62 | No. of Aromatic Carbocycles | 3 |
nHetero | 20 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 42 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 20 | No. of Arom Bond | 17 |
nHA | 20 | APOL | 120.853 |
nHD | 3 | BPOL | 80.8108 |
QED | 0.172 |
Synth | 5.647 |
Natural Product Likeliness | 1.315 |
NR-PPAR-gamma | 0.003 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.958 |
Pgp-sub | 0.991 |
HIA | 0.079 |
CACO-2 | -5.781 |
MDCK | 0.000115742 |
BBB | 0.1 |
PPB | 0.693093 |
VDSS | 0.299 |
FU | 0.0588755 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.988 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.616 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.014 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.175 |
CYP3a4-inh | 0.541 |
CYP3a4-sub | 0.474 |
CL | 1.417 |
T12 | 0.013 |
hERG | 0.185 |
Ames | 0.525 |
ROA | 0.065 |
SkinSen | 0.014 |
Carcinogencity | 0.336 |
EI | 0.006 |
Respiratory | 0.011 |
NR-Aromatase | 0.794 |
Antiviral | Yes |
Prediction | 0.854769 |