Chemoinformaics analysis of Carinatine
Molecular Weight | 303.358 | nRot | 2 |
Heavy Atom Molecular Weight | 282.19 | nRig | 19 |
Exact Molecular Weight | 303.147 | nRing | 4 |
Solubility: LogS | -1.409 | nHRing | 2 |
Solubility: LogP | 0.865 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
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 | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
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 | 3 | BPOL | 24.5133 |
QED | 0.71 |
Synth | 4.228 |
Natural Product Likeliness | 2.366 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0.126 |
HIA | 0.861 |
CACO-2 | -4.979 |
MDCK | 0.0000119 |
BBB | 0.914 |
PPB | 0.597173 |
VDSS | 2.024 |
FU | 0.432002 |
CYP1A2-inh | 0.227 |
CYP1A2-sub | 0.393 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.793 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.219 |
CYP2d6-inh | 0.238 |
CYP2d6-sub | 0.573 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.523 |
CL | 13.793 |
T12 | 0.868 |
hERG | 0.019 |
Ames | 0.222 |
ROA | 0.704 |
SkinSen | 0.093 |
Carcinogencity | 0.417 |
EI | 0.022 |
Respiratory | 0.966 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.717034 |