Chemoinformaics analysis of CUPARENE
Molecular Weight | 202.341 | nRot | 1 |
Heavy Atom Molecular Weight | 180.165 | nRig | 11 |
Exact Molecular Weight | 202.172 | nRing | 2 |
Solubility: LogS | -6.131 | nHRing | 0 |
Solubility: LogP | 5.496 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | 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 | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 0 | APOL | 39.7194 |
nHD | 0 | BPOL | 22.0706 |
QED | 0.63 |
Synth | 2.761 |
Natural Product Likeliness | 1.226 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.807 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.597 |
MDCK | 0.0000115 |
BBB | 0.141 |
PPB | 0.975795 |
VDSS | 2.776 |
FU | 0.0453075 |
CYP1A2-inh | 0.44 |
CYP1A2-sub | 0.928 |
CYP2c19-inh | 0.673 |
CYP2c19-sub | 0.954 |
CYP2c9-inh | 0.366 |
CYP2c9-sub | 0.821 |
CYP2d6-inh | 0.197 |
CYP2d6-sub | 0.883 |
CYP3a4-inh | 0.63 |
CYP3a4-sub | 0.576 |
CL | 5.864 |
T12 | 0.072 |
hERG | 0.146 |
Ames | 0.021 |
ROA | 0.124 |
SkinSen | 0.616 |
Carcinogencity | 0.147 |
EI | 0.987 |
Respiratory | 0.498 |
NR-Aromatase | 0.06 |
Antiviral | Yes |
Prediction | 0.803098 |