Chemoinformaics analysis of Cuparenal
Molecular Weight | 216.324 | nRot | 2 |
Heavy Atom Molecular Weight | 196.164 | nRig | 12 |
Exact Molecular Weight | 216.151 | nRing | 2 |
Solubility: LogS | -4.3 | nHRing | 0 |
Solubility: LogP | 3.61 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 20 | 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 | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 39.1879 |
nHD | 0 | BPOL | 20.9321 |
QED | 0.691 |
Synth | 3.618 |
Natural Product Likeliness | 0.626 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.555 |
MDCK | 0.0000194 |
BBB | 0.76 |
PPB | 0.653262 |
VDSS | 4.679 |
FU | 0.216105 |
CYP1A2-inh | 0.135 |
CYP1A2-sub | 0.848 |
CYP2c19-inh | 0.627 |
CYP2c19-sub | 0.939 |
CYP2c9-inh | 0.289 |
CYP2c9-sub | 0.644 |
CYP2d6-inh | 0.101 |
CYP2d6-sub | 0.783 |
CYP3a4-inh | 0.878 |
CYP3a4-sub | 0.739 |
CL | 13.255 |
T12 | 0.257 |
hERG | 0.099 |
Ames | 0.035 |
ROA | 0.014 |
SkinSen | 0.923 |
Carcinogencity | 0.225 |
EI | 0.941 |
Respiratory | 0.093 |
NR-Aromatase | 0.009 |
Antiviral | Yes |
Prediction | 0.779599 |