Chemoinformaics analysis of BETA-COCAINE
Molecular Weight | 303.358 | nRot | 3 |
Heavy Atom Molecular Weight | 282.19 | nRig | 17 |
Exact Molecular Weight | 303.147 | nRing | 3 |
Solubility: LogS | -2.323 | nHRing | 2 |
Solubility: LogP | 2.427 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 17 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 46.7007 |
nHD | 0 | BPOL | 27.9853 |
QED | 0.8 |
Synth | 3.926 |
Natural Product Likeliness | 0.729 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.071 |
Pgp-sub | 0.004 |
HIA | 0.007 |
CACO-2 | -4.739 |
MDCK | 0.0000388 |
BBB | 0.909 |
PPB | 0.619294 |
VDSS | 3.341 |
FU | 0.383142 |
CYP1A2-inh | 0.072 |
CYP1A2-sub | 0.117 |
CYP2c19-inh | 0.167 |
CYP2c19-sub | 0.938 |
CYP2c9-inh | 0.036 |
CYP2c9-sub | 0.265 |
CYP2d6-inh | 0.97 |
CYP2d6-sub | 0.856 |
CYP3a4-inh | 0.031 |
CYP3a4-sub | 0.786 |
CL | 7.37 |
T12 | 0.675 |
hERG | 0.54 |
Ames | 0.024 |
ROA | 0.073 |
SkinSen | 0.347 |
Carcinogencity | 0.073 |
EI | 0.013 |
Respiratory | 0.282 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.759995 |