Chemoinformaics analysis of ISOCOUMARIN
Molecular Weight | 146.145 | nRot | 0 |
Heavy Atom Molecular Weight | 140.097 | nRig | 12 |
Exact Molecular Weight | 146.037 | nRing | 2 |
Solubility: LogS | -2.237 | nHRing | 1 |
Solubility: LogP | 1.758 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 2 | No. of Arom Bond | 11 |
nHA | 2 | APOL | 20.6348 |
nHD | 0 | BPOL | 8.62324 |
QED | 0.567 |
Synth | 1.901 |
Natural Product Likeliness | 0.435 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.439 |
HIA | 0.005 |
CACO-2 | -4.402 |
MDCK | 0.0000311 |
BBB | 0.216 |
PPB | 0.896575 |
VDSS | 0.628 |
FU | 0.120968 |
CYP1A2-inh | 0.973 |
CYP1A2-sub | 0.62 |
CYP2c19-inh | 0.761 |
CYP2c19-sub | 0.192 |
CYP2c9-inh | 0.269 |
CYP2c9-sub | 0.56 |
CYP2d6-inh | 0.038 |
CYP2d6-sub | 0.677 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.208 |
CL | 4.801 |
T12 | 0.576 |
hERG | 0.164 |
Ames | 0.182 |
ROA | 0.775 |
SkinSen | 0.232 |
Carcinogencity | 0.822 |
EI | 0.992 |
Respiratory | 0.683 |
NR-Aromatase | 0.022 |
Antiviral | No |
Prediction | 0.738556 |