Chemoinformaics analysis of Caranine
Molecular Weight | 271.316 | nRot | 0 |
Heavy Atom Molecular Weight | 254.18 | nRig | 23 |
Exact Molecular Weight | 271.121 | nRing | 5 |
Solubility: LogS | -2.291 | nHRing | 3 |
Solubility: LogP | 1.939 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 41.5615 |
nHD | 1 | BPOL | 22.2365 |
QED | 0.73 |
Synth | 4.013 |
Natural Product Likeliness | 2.316 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.861 |
HIA | 0.003 |
CACO-2 | -4.553 |
MDCK | 0.0000268 |
BBB | 0.994 |
PPB | 0.776956 |
VDSS | 2.856 |
FU | 0.15814 |
CYP1A2-inh | 0.795 |
CYP1A2-sub | 0.474 |
CYP2c19-inh | 0.308 |
CYP2c19-sub | 0.828 |
CYP2c9-inh | 0.029 |
CYP2c9-sub | 0.418 |
CYP2d6-inh | 0.969 |
CYP2d6-sub | 0.809 |
CYP3a4-inh | 0.656 |
CYP3a4-sub | 0.555 |
CL | 17.444 |
T12 | 0.412 |
hERG | 0.018 |
Ames | 0.143 |
ROA | 0.728 |
SkinSen | 0.053 |
Carcinogencity | 0.954 |
EI | 0.018 |
Respiratory | 0.946 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.73127 |