Chemoinformaics analysis of RESINIFERATOXIN
Molecular Weight | 628.718 | nRot | 8 |
Heavy Atom Molecular Weight | 588.398 | nRig | 37 |
Exact Molecular Weight | 628.267 | nRing | 7 |
Solubility: LogS | -5.213 | nHRing | 2 |
Solubility: LogP | 4.36 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 3 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 37 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 9 | No. of Arom Bond | 12 |
nHA | 9 | APOL | 95.6797 |
nHD | 2 | BPOL | 50.5443 |
QED | 0.315 |
Synth | 6.013 |
Natural Product Likeliness | 2.44 |
NR-PPAR-gamma | 0.657 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.001 |
HIA | 0.037 |
CACO-2 | -4.848 |
MDCK | 0.0000237 |
BBB | 0.533 |
PPB | 0.95482 |
VDSS | 1.123 |
FU | 0.0184451 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.911 |
CYP2c19-inh | 0.833 |
CYP2c19-sub | 0.827 |
CYP2c9-inh | 0.913 |
CYP2c9-sub | 0.299 |
CYP2d6-inh | 0.103 |
CYP2d6-sub | 0.482 |
CYP3a4-inh | 0.944 |
CYP3a4-sub | 0.919 |
CL | 19.252 |
T12 | 0.134 |
hERG | 0.1 |
Ames | 0.79 |
ROA | 0.954 |
SkinSen | 0.094 |
Carcinogencity | 0.844 |
EI | 0.006 |
Respiratory | 0.964 |
NR-Aromatase | 0.911 |
Antiviral | Yes |
Prediction | 0.894088 |