Chemoinformaics analysis of CADINENE
Molecular Weight | 206.373 | nRot | 1 |
Heavy Atom Molecular Weight | 180.165 | nRig | 11 |
Exact Molecular Weight | 206.203 | nRing | 2 |
Solubility: LogS | -6.239 | nHRing | 0 |
Solubility: LogP | 5.281 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 42.3866 |
nHD | 0 | BPOL | 26.0834 |
QED | 0.553 |
Synth | 4.303 |
Natural Product Likeliness | 2.019 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.479 |
MDCK | 0.0000142 |
BBB | 0.68 |
PPB | 0.977137 |
VDSS | 3.308 |
FU | 0.0226482 |
CYP1A2-inh | 0.273 |
CYP1A2-sub | 0.752 |
CYP2c19-inh | 0.158 |
CYP2c19-sub | 0.934 |
CYP2c9-inh | 0.422 |
CYP2c9-sub | 0.275 |
CYP2d6-inh | 0.027 |
CYP2d6-sub | 0.417 |
CYP3a4-inh | 0.501 |
CYP3a4-sub | 0.691 |
CL | 14.382 |
T12 | 0.086 |
hERG | 0.016 |
Ames | 0.025 |
ROA | 0.103 |
SkinSen | 0.036 |
Carcinogencity | 0.066 |
EI | 0.51 |
Respiratory | 0.035 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.869823 |