Chemoinformaics analysis of Elengin
Molecular Weight | 1401.5 | nRot | 15 |
Heavy Atom Molecular Weight | 1296.67 | nRig | 63 |
Exact Molecular Weight | 1400.65 | nRing | 11 |
Solubility: LogS | -2.355 | nHRing | 6 |
Solubility: LogP | -0.338 | No. of Aliphatic Rings | 11 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 201 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 97 | No. of Aromatic Carbocycles | 0 |
nHetero | 33 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 104 | No. of Saturated Hetero Cycles | 6 |
No. of Carbon atom | 64 | No. of Saturated Rings | 10 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 33 | No. of Arom Bond | 0 |
nHA | 33 | APOL | 202.692 |
nHD | 20 | BPOL | 126.034 |
QED | 0.041 |
Synth | 7.968 |
Natural Product Likeliness | 2.032 |
NR-PPAR-gamma | 0.006 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.995 |
HIA | 1 |
CACO-2 | -6.512 |
MDCK | 0.000684229 |
BBB | 0.306 |
PPB | 0.449104 |
VDSS | -0.354 |
FU | 0.259231 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.026 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.001 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.023 |
CYP3a4-inh | 0.032 |
CYP3a4-sub | 0 |
CL | -0.994 |
T12 | 0.773 |
hERG | 0.162 |
Ames | 0.052 |
ROA | 0.061 |
SkinSen | 0.164 |
Carcinogencity | 0.012 |
EI | 0.007 |
Respiratory | 0.128 |
NR-Aromatase | 0.617 |
Antiviral | Yes |
Prediction | 0.8137 |