Chemoinformaics analysis of Karenin
Molecular Weight | 618.855 | nRot | 5 |
Heavy Atom Molecular Weight | 564.423 | nRig | 35 |
Exact Molecular Weight | 618.392 | nRing | 6 |
Solubility: LogS | -4.382 | nHRing | 0 |
Solubility: LogP | 6.965 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 99 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 39 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 105.949 |
nHD | 3 | BPOL | 57.6452 |
QED | 0.175 |
Synth | 5.062 |
Natural Product Likeliness | 2.503 |
NR-PPAR-gamma | 0.841 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0.019 |
HIA | 0.006 |
CACO-2 | -5.46 |
MDCK | 0.0000171 |
BBB | 0.411 |
PPB | 1.0022 |
VDSS | 0.473 |
FU | 0.0242 |
CYP1A2-inh | 0.031 |
CYP1A2-sub | 0.177 |
CYP2c19-inh | 0.125 |
CYP2c19-sub | 0.606 |
CYP2c9-inh | 0.267 |
CYP2c9-sub | 0.9 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.128 |
CYP3a4-inh | 0.563 |
CYP3a4-sub | 0.423 |
CL | 2.239 |
T12 | 0.169 |
hERG | 0.101 |
Ames | 0.002 |
ROA | 0.258 |
SkinSen | 0.14 |
Carcinogencity | 0.039 |
EI | 0.036 |
Respiratory | 0.969 |
NR-Aromatase | 0.563 |
Antiviral | Yes |
Prediction | 0.833916 |