Chemoinformaics analysis of KIRENOL
Molecular Weight | 338.488 | nRot | 3 |
Heavy Atom Molecular Weight | 304.216 | nRig | 16 |
Exact Molecular Weight | 338.246 | nRing | 3 |
Solubility: LogS | -2.467 | nHRing | 0 |
Solubility: LogP | 1.72 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 59.279 |
nHD | 4 | BPOL | 34.109 |
QED | 0.595 |
Synth | 5.01 |
Natural Product Likeliness | 3.549 |
NR-PPAR-gamma | 0.091 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.032 |
HIA | 0.064 |
CACO-2 | -4.766 |
MDCK | 0.00000916 |
BBB | 0.715 |
PPB | 0.744345 |
VDSS | 1.029 |
FU | 0.214854 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.261 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.836 |
CYP2c9-inh | 0.046 |
CYP2c9-sub | 0.072 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.097 |
CYP3a4-inh | 0.402 |
CYP3a4-sub | 0.251 |
CL | 8.687 |
T12 | 0.414 |
hERG | 0.006 |
Ames | 0.034 |
ROA | 0.06 |
SkinSen | 0.033 |
Carcinogencity | 0.103 |
EI | 0.01 |
Respiratory | 0.161 |
NR-Aromatase | 0.68 |
Antiviral | Yes |
Prediction | 0.659046 |