Chemoinformaics analysis of Rhodexin A
Molecular Weight | 536.662 | nRot | 3 |
Heavy Atom Molecular Weight | 492.31 | nRig | 31 |
Exact Molecular Weight | 536.299 | nRing | 6 |
Solubility: LogS | -3.566 | nHRing | 2 |
Solubility: LogP | 2.904 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 29 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 84.9869 |
nHD | 5 | BPOL | 50.2171 |
QED | 0.32 |
Synth | 5.353 |
Natural Product Likeliness | 2.721 |
NR-PPAR-gamma | 0.445 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0.995 |
HIA | 0.876 |
CACO-2 | -6.184 |
MDCK | 0.0000218 |
BBB | 0.054 |
PPB | 0.939062 |
VDSS | 0.558 |
FU | 0.066171 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.478 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.469 |
CYP2c9-inh | 0.041 |
CYP2c9-sub | 0.187 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.14 |
CYP3a4-inh | 0.091 |
CYP3a4-sub | 0.08 |
CL | 3.13 |
T12 | 0.495 |
hERG | 0.389 |
Ames | 0.079 |
ROA | 0.825 |
SkinSen | 0.836 |
Carcinogencity | 0.202 |
EI | 0.012 |
Respiratory | 0.967 |
NR-Aromatase | 0.827 |
Antiviral | Yes |
Prediction | 0.713562 |