Chemoinformaics analysis of (-)-Norephedrine
Molecular Weight | 151.209 | nRot | 2 |
Heavy Atom Molecular Weight | 138.105 | nRig | 6 |
Exact Molecular Weight | 151.1 | nRing | 1 |
Solubility: LogS | -0.858 | nHRing | 0 |
Solubility: LogP | 0.699 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | 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 | 1 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 25.6003 |
nHD | 2 | BPOL | 12.4717 |
QED | 0.664 |
Synth | 2.459 |
Natural Product Likeliness | 0.574 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.496 |
HIA | 0.023 |
CACO-2 | -5.145 |
MDCK | 0.0000536 |
BBB | 0.737 |
PPB | 0.283454 |
VDSS | 2.72 |
FU | 0.686568 |
CYP1A2-inh | 0.301 |
CYP1A2-sub | 0.089 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.572 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.073 |
CYP2d6-inh | 0.437 |
CYP2d6-sub | 0.755 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.284 |
CL | 6.115 |
T12 | 0.507 |
hERG | 0.055 |
Ames | 0.019 |
ROA | 0.701 |
SkinSen | 0.118 |
Carcinogencity | 0.055 |
EI | 0.43 |
Respiratory | 0.706 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.910573 |