Chemoinformaics analysis of Adrenalin
Molecular Weight | 183.207 | nRot | 3 |
Heavy Atom Molecular Weight | 170.103 | nRig | 6 |
Exact Molecular Weight | 183.09 | nRing | 1 |
Solubility: LogS | -2.031 | nHRing | 0 |
Solubility: LogP | -0.813 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 27.2043 |
nHD | 4 | BPOL | 13.6117 |
QED | 0.51 |
Synth | 2.652 |
Natural Product Likeliness | 1.12 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.022 |
CACO-2 | -5.144 |
MDCK | 0.00000499 |
BBB | 0.071 |
PPB | 0.28578 |
VDSS | 1.778 |
FU | 0.774103 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.196 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.102 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.533 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.455 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.104 |
CL | 14.724 |
T12 | 0.846 |
hERG | 0.046 |
Ames | 0.409 |
ROA | 0.415 |
SkinSen | 0.939 |
Carcinogencity | 0.04 |
EI | 0.031 |
Respiratory | 0.441 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.884906 |