Chemoinformaics analysis of noradrenaline
Molecular Weight | 169.18 | nRot | 2 |
Heavy Atom Molecular Weight | 158.092 | nRig | 6 |
Exact Molecular Weight | 169.074 | nRing | 1 |
Solubility: LogS | -1.471 | nHRing | 0 |
Solubility: LogP | -1.141 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | 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 | 24.2007 |
nHD | 4 | BPOL | 10.4653 |
QED | 0.472 |
Synth | 2.676 |
Natural Product Likeliness | 1.194 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.083 |
HIA | 0.208 |
CACO-2 | -5.184 |
MDCK | 0.000123668 |
BBB | 0.027 |
PPB | 0.286509 |
VDSS | 0.991 |
FU | 0.711012 |
CYP1A2-inh | 0.04 |
CYP1A2-sub | 0.177 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.742 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.613 |
CYP3a4-inh | 0.03 |
CYP3a4-sub | 0.13 |
CL | 15.215 |
T12 | 0.858 |
hERG | 0.03 |
Ames | 0.731 |
ROA | 0.713 |
SkinSen | 0.92 |
Carcinogencity | 0.064 |
EI | 0.103 |
Respiratory | 0.327 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.874597 |