Chemoinformaics analysis of CATHARINE
Molecular Weight | 822.956 | nRot | 8 |
Heavy Atom Molecular Weight | 768.524 | nRig | 49 |
Exact Molecular Weight | 822.384 | nRing | 8 |
Solubility: LogS | -4.408 | nHRing | 5 |
Solubility: LogP | 3.712 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 114 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 60 | No. of Aromatic Carbocycles | 2 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 46 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 15 |
No. of Oxygen atom | 10 | No. of Arom Bond | 16 |
nHA | 12 | APOL | 125.247 |
nHD | 2 | BPOL | 71.1572 |
QED | 0.153 |
Synth | 6.49 |
Natural Product Likeliness | 1.51 |
NR-PPAR-gamma | 0.089 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.966 |
HIA | 0.979 |
CACO-2 | -5.452 |
MDCK | 0.000026 |
BBB | 0.289 |
PPB | 0.841027 |
VDSS | 1.485 |
FU | 0.152776 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.915 |
CYP2c19-inh | 0.21 |
CYP2c19-sub | 0.893 |
CYP2c9-inh | 0.391 |
CYP2c9-sub | 0.569 |
CYP2d6-inh | 0.943 |
CYP2d6-sub | 0.748 |
CYP3a4-inh | 0.951 |
CYP3a4-sub | 0.93 |
CL | 1.891 |
T12 | 0.004 |
hERG | 0.212 |
Ames | 0.02 |
ROA | 0.995 |
SkinSen | 0.011 |
Carcinogencity | 0.705 |
EI | 0.008 |
Respiratory | 0.967 |
NR-Aromatase | 0.134 |
Antiviral | Yes |
Prediction | 0.911484 |