Chemoinformaics analysis of Crepiside E
Molecular Weight | 424.446 | nRot | 3 |
Heavy Atom Molecular Weight | 396.222 | nRig | 0 |
Exact Molecular Weight | 424.173 | nRing | 4 |
Solubility: LogS | -6.171 | nHRing | 2 |
Solubility: LogP | 5.882 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 21 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 60.9582 |
nHD | 5 | BPOL | 34.1658 |
QED | 0.522 |
Synth | 2.779 |
Natural Product Likeliness | 0.609 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.038 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.327 |
MDCK | 0.0000113 |
BBB | 0.495 |
PPB | 0.976705 |
VDSS | 3.095 |
FU | 0.0225995 |
CYP1A2-inh | 0.886 |
CYP1A2-sub | 0.863 |
CYP2c19-inh | 0.468 |
CYP2c19-sub | 0.893 |
CYP2c9-inh | 0.563 |
CYP2c9-sub | 0.789 |
CYP2d6-inh | 0.045 |
CYP2d6-sub | 0.097 |
CYP3a4-inh | 0.445 |
CYP3a4-sub | 0.236 |
CL | 7.999 |
T12 | 0.148 |
hERG | 0.058 |
Ames | 0.007 |
ROA | 0.049 |
SkinSen | 0.681 |
Carcinogencity | 0.048 |
EI | 0.986 |
Respiratory | 0.299 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.776576 |