Chemoinformaics analysis of capensinidin
Molecular Weight | 345.327 | nRot | 4 |
Heavy Atom Molecular Weight | 328.191 | nRig | 17 |
Exact Molecular Weight | 345.097 | nRing | 3 |
Solubility: LogS | -4.133 | nHRing | 1 |
Solubility: LogP | 3.437 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 47.0095 |
nHD | 3 | BPOL | 23.9985 |
QED | 0.622 |
Synth | 2.888 |
Natural Product Likeliness | 1.436 |
NR-PPAR-gamma | 0.945 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.066 |
Pgp-sub | 0.2 |
HIA | 0.034 |
CACO-2 | -5.029 |
MDCK | 0.0000151 |
BBB | 0.005 |
PPB | 0.895421 |
VDSS | 0.888 |
FU | 0.16119 |
CYP1A2-inh | 0.893 |
CYP1A2-sub | 0.938 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.114 |
CYP2c9-inh | 0.08 |
CYP2c9-sub | 0.797 |
CYP2d6-inh | 0.185 |
CYP2d6-sub | 0.863 |
CYP3a4-inh | 0.117 |
CYP3a4-sub | 0.172 |
CL | 11.042 |
T12 | 0.911 |
hERG | 0.13 |
Ames | 0.065 |
ROA | 0.069 |
SkinSen | 0.622 |
Carcinogencity | 0.029 |
EI | 0.876 |
Respiratory | 0.494 |
NR-Aromatase | 0.896 |
Antiviral | Yes |
Prediction | 0.838156 |