Chemoinformaics analysis of EPOXYSUBEROSIN
Molecular Weight | 246.262 | nRot | 2 |
Heavy Atom Molecular Weight | 232.15 | nRig | 15 |
Exact Molecular Weight | 246.089 | nRing | 3 |
Solubility: LogS | -3.239 | nHRing | 2 |
Solubility: LogP | 2.193 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 14 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 35.9231 |
nHD | 0 | BPOL | 20.1209 |
QED | 0.603 |
Synth | 2.985 |
Natural Product Likeliness | 1.12 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.089 |
Pgp-sub | 0.117 |
HIA | 0.004 |
CACO-2 | -4.707 |
MDCK | 0.0000234 |
BBB | 0.088 |
PPB | 0.789867 |
VDSS | 0.968 |
FU | 0.206476 |
CYP1A2-inh | 0.916 |
CYP1A2-sub | 0.937 |
CYP2c19-inh | 0.233 |
CYP2c19-sub | 0.825 |
CYP2c9-inh | 0.12 |
CYP2c9-sub | 0.646 |
CYP2d6-inh | 0.391 |
CYP2d6-sub | 0.839 |
CYP3a4-inh | 0.03 |
CYP3a4-sub | 0.479 |
CL | 9.659 |
T12 | 0.367 |
hERG | 0.021 |
Ames | 0.088 |
ROA | 0.129 |
SkinSen | 0.076 |
Carcinogencity | 0.418 |
EI | 0.239 |
Respiratory | 0.612 |
NR-Aromatase | 0.183 |
Antiviral | Yes |
Prediction | 0.627421 |