Chemoinformaics analysis of Nymphayol
Molecular Weight | 358.61 | nRot | 4 |
Heavy Atom Molecular Weight | 316.274 | nRig | 20 |
Exact Molecular Weight | 358.324 | nRing | 4 |
Solubility: LogS | -6.833 | nHRing | 0 |
Solubility: LogP | 6.824 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 70.5573 |
nHD | 1 | BPOL | 42.1347 |
QED | 0.551 |
Synth | 4.105 |
Natural Product Likeliness | 2.634 |
NR-PPAR-gamma | 0.059 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.287 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.718 |
MDCK | 0.0000121 |
BBB | 0.82 |
PPB | 0.987001 |
VDSS | 1.79 |
FU | 0.017642 |
CYP1A2-inh | 0.102 |
CYP1A2-sub | 0.488 |
CYP2c19-inh | 0.099 |
CYP2c19-sub | 0.933 |
CYP2c9-inh | 0.144 |
CYP2c9-sub | 0.412 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.579 |
CYP3a4-inh | 0.25 |
CYP3a4-sub | 0.345 |
CL | 16.594 |
T12 | 0.026 |
hERG | 0.04 |
Ames | 0.029 |
ROA | 0.022 |
SkinSen | 0.224 |
Carcinogencity | 0.081 |
EI | 0.011 |
Respiratory | 0.791 |
NR-Aromatase | 0.05 |
Antiviral | No |
Prediction | 0.736551 |