Chemoinformaics analysis of EREMOLIGENOL
Molecular Weight | 222.372 | nRot | 1 |
Heavy Atom Molecular Weight | 196.164 | nRig | 11 |
Exact Molecular Weight | 222.198 | nRing | 2 |
Solubility: LogS | -3.566 | nHRing | 0 |
Solubility: LogP | 4.169 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 43.1886 |
nHD | 1 | BPOL | 26.0834 |
QED | 0.667 |
Synth | 4.002 |
Natural Product Likeliness | 2.744 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.02 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.372 |
MDCK | 0.0000151 |
BBB | 0.591 |
PPB | 0.943104 |
VDSS | 1.526 |
FU | 0.0454415 |
CYP1A2-inh | 0.105 |
CYP1A2-sub | 0.676 |
CYP2c19-inh | 0.113 |
CYP2c19-sub | 0.937 |
CYP2c9-inh | 0.197 |
CYP2c9-sub | 0.817 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.634 |
CYP3a4-inh | 0.198 |
CYP3a4-sub | 0.253 |
CL | 8.584 |
T12 | 0.145 |
hERG | 0.004 |
Ames | 0.005 |
ROA | 0.019 |
SkinSen | 0.083 |
Carcinogencity | 0.458 |
EI | 0.692 |
Respiratory | 0.514 |
NR-Aromatase | 0.069 |
Antiviral | Yes |
Prediction | 0.869103 |