Chemoinformaics analysis of Fentanyl
Molecular Weight | 336.479 | nRot | 6 |
Heavy Atom Molecular Weight | 308.255 | nRig | 19 |
Exact Molecular Weight | 336.22 | nRing | 3 |
Solubility: LogS | -3.292 | nHRing | 1 |
Solubility: LogP | 3.807 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 12 |
No. of Oxygen atom | 1 | No. of Arom Bond | 12 |
nHA | 2 | APOL | 58.4122 |
nHD | 0 | BPOL | 32.3778 |
QED | 0.791 |
Synth | 1.977 |
Natural Product Likeliness | -1.264 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.996 |
Pgp-sub | 0.997 |
HIA | 0.282 |
CACO-2 | -4.814 |
MDCK | 0.0000197 |
BBB | 0.992 |
PPB | 0.903001 |
VDSS | 2.183 |
FU | 0.100606 |
CYP1A2-inh | 0.095 |
CYP1A2-sub | 0.335 |
CYP2c19-inh | 0.22 |
CYP2c19-sub | 0.919 |
CYP2c9-inh | 0.03 |
CYP2c9-sub | 0.044 |
CYP2d6-inh | 0.966 |
CYP2d6-sub | 0.57 |
CYP3a4-inh | 0.103 |
CYP3a4-sub | 0.788 |
CL | 10.19 |
T12 | 0.104 |
hERG | 0.979 |
Ames | 0.015 |
ROA | 0.706 |
SkinSen | 0.923 |
Carcinogencity | 0.085 |
EI | 0.036 |
Respiratory | 0.969 |
NR-Aromatase | 0.019 |
Antiviral | No |
Prediction | 0.780622 |