Chemoinformaics analysis of NEOCNIDILIDE
Molecular Weight | 194.274 | nRot | 3 |
Heavy Atom Molecular Weight | 176.13 | nRig | 11 |
Exact Molecular Weight | 194.131 | nRing | 2 |
Solubility: LogS | -3.944 | nHRing | 1 |
Solubility: LogP | 3.789 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 12 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 33.6463 |
nHD | 0 | BPOL | 20.6617 |
QED | 0.646 |
Synth | 3.615 |
Natural Product Likeliness | 2.102 |
NR-PPAR-gamma | 0.31 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.136 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.611 |
MDCK | 0.0000305 |
BBB | 0.358 |
PPB | 0.948199 |
VDSS | 1.269 |
FU | 0.0333922 |
CYP1A2-inh | 0.32 |
CYP1A2-sub | 0.829 |
CYP2c19-inh | 0.394 |
CYP2c19-sub | 0.554 |
CYP2c9-inh | 0.176 |
CYP2c9-sub | 0.697 |
CYP2d6-inh | 0.291 |
CYP2d6-sub | 0.464 |
CYP3a4-inh | 0.5 |
CYP3a4-sub | 0.327 |
CL | 8.489 |
T12 | 0.324 |
hERG | 0.033 |
Ames | 0.05 |
ROA | 0.131 |
SkinSen | 0.945 |
Carcinogencity | 0.647 |
EI | 0.944 |
Respiratory | 0.819 |
NR-Aromatase | 0.255 |
Antiviral | No |
Prediction | 0.579537 |