Chemoinformaics analysis of Carnegine
Molecular Weight | 221.3 | nRot | 2 |
Heavy Atom Molecular Weight | 202.148 | nRig | 11 |
Exact Molecular Weight | 221.142 | nRing | 2 |
Solubility: LogS | -1.777 | nHRing | 1 |
Solubility: LogP | 1.896 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 37.0831 |
nHD | 0 | BPOL | 24.2429 |
QED | 0.764 |
Synth | 2.555 |
Natural Product Likeliness | 0.722 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.045 |
Pgp-sub | 0.961 |
HIA | 0.004 |
CACO-2 | -4.451 |
MDCK | 0.0000143 |
BBB | 0.99 |
PPB | 0.404325 |
VDSS | 2.047 |
FU | 0.522073 |
CYP1A2-inh | 0.23 |
CYP1A2-sub | 0.956 |
CYP2c19-inh | 0.035 |
CYP2c19-sub | 0.955 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.505 |
CYP2d6-inh | 0.532 |
CYP2d6-sub | 0.922 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.886 |
CL | 10.061 |
T12 | 0.807 |
hERG | 0.072 |
Ames | 0.114 |
ROA | 0.676 |
SkinSen | 0.287 |
Carcinogencity | 0.074 |
EI | 0.021 |
Respiratory | 0.96 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.710682 |