Chemoinformaics analysis of Enmein
Molecular Weight | 362.422 | nRot | 0 |
Heavy Atom Molecular Weight | 336.214 | nRig | 26 |
Exact Molecular Weight | 362.173 | nRing | 5 |
Solubility: LogS | -3.789 | nHRing | 2 |
Solubility: LogP | 1.552 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 55.5486 |
nHD | 2 | BPOL | 31.2914 |
QED | 0.382 |
Synth | 6.568 |
Natural Product Likeliness | 4.015 |
NR-PPAR-gamma | 0.545 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.035 |
Pgp-sub | 0.929 |
HIA | 0.006 |
CACO-2 | -5.364 |
MDCK | 0.0000145 |
BBB | 0.574 |
PPB | 0.591243 |
VDSS | 1.751 |
FU | 0.511482 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.164 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.686 |
CYP2c9-inh | 0.018 |
CYP2c9-sub | 0.052 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.157 |
CYP3a4-inh | 0.144 |
CYP3a4-sub | 0.197 |
CL | 6.4 |
T12 | 0.266 |
hERG | 0.435 |
Ames | 0.517 |
ROA | 0.922 |
SkinSen | 0.435 |
Carcinogencity | 0.639 |
EI | 0.012 |
Respiratory | 0.981 |
NR-Aromatase | 0.908 |
Antiviral | No |
Prediction | 0.502748 |