Chemoinformaics analysis of COIXOL
Molecular Weight | 165.148 | nRot | 1 |
Heavy Atom Molecular Weight | 158.092 | nRig | 11 |
Exact Molecular Weight | 165.043 | nRing | 2 |
Solubility: LogS | -1.998 | nHRing | 1 |
Solubility: LogP | 1.285 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 7 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 9 |
No. of Oxygen atom | 3 | No. of Arom Bond | 10 |
nHA | 3 | APOL | 21.5336 |
nHD | 1 | BPOL | 11.9324 |
QED | 0.689 |
Synth | 2.061 |
Natural Product Likeliness | -0.422 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.053 |
HIA | 0.006 |
CACO-2 | -4.773 |
MDCK | 0.0000216 |
BBB | 0.215 |
PPB | 0.559047 |
VDSS | 0.658 |
FU | 0.274954 |
CYP1A2-inh | 0.964 |
CYP1A2-sub | 0.958 |
CYP2c19-inh | 0.438 |
CYP2c19-sub | 0.075 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.207 |
CYP2d6-inh | 0.278 |
CYP2d6-sub | 0.215 |
CYP3a4-inh | 0.137 |
CYP3a4-sub | 0.244 |
CL | 9.805 |
T12 | 0.835 |
hERG | 0.015 |
Ames | 0.015 |
ROA | 0.051 |
SkinSen | 0.384 |
Carcinogencity | 0.534 |
EI | 0.957 |
Respiratory | 0.027 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.622519 |