Chemoinformaics analysis of COCAINE
Molecular Weight | 303.358 | nRot | 3 |
Heavy Atom Molecular Weight | 282.19 | nRig | 17 |
Exact Molecular Weight | 303.147 | nRing | 3 |
Solubility: LogS | -2.938 | nHRing | 2 |
Solubility: LogP | 2.258 | 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 | 0.798 |
Synth | 3.995 |
Natural Product Likeliness | 0.928 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.152 |
Pgp-sub | 0.002 |
HIA | 0.014 |
CACO-2 | -4.793 |
MDCK | 0.0000385 |
BBB | 0.619 |
PPB | 0.18303 |
VDSS | 1.817 |
FU | 0.689966 |
CYP1A2-inh | 0.068 |
CYP1A2-sub | 0.095 |
CYP2c19-inh | 0.052 |
CYP2c19-sub | 0.899 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.334 |
CYP2d6-inh | 0.901 |
CYP2d6-sub | 0.832 |
CYP3a4-inh | 0.113 |
CYP3a4-sub | 0.811 |
CL | 13.114 |
T12 | 0.74 |
hERG | 0.422 |
Ames | 0.008 |
ROA | 0.324 |
SkinSen | 0.143 |
Carcinogencity | 0.109 |
EI | 0.014 |
Respiratory | 0.508 |
NR-Aromatase | 0.001 |
Antiviral | Yes |
Prediction | 0.760279 |