Chemoinformaics analysis of Dihydroisocoumarins
Molecular Weight | 148.161 | nRot | 0 |
Heavy Atom Molecular Weight | 140.097 | nRig | 12 |
Exact Molecular Weight | 148.052 | nRing | 2 |
Solubility: LogS | -2.568 | nHRing | 1 |
Solubility: LogP | 2.286 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | 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 | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 21.9683 |
nHD | 0 | BPOL | 10.6297 |
QED | 0.52 |
Synth | 1.871 |
Natural Product Likeliness | 0.142 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.415 |
MDCK | 0.0000306 |
BBB | 0.331 |
PPB | 0.870678 |
VDSS | 2.437 |
FU | 0.101332 |
CYP1A2-inh | 0.976 |
CYP1A2-sub | 0.434 |
CYP2c19-inh | 0.895 |
CYP2c19-sub | 0.1 |
CYP2c9-inh | 0.237 |
CYP2c9-sub | 0.621 |
CYP2d6-inh | 0.125 |
CYP2d6-sub | 0.701 |
CYP3a4-inh | 0.047 |
CYP3a4-sub | 0.189 |
CL | 12.056 |
T12 | 0.723 |
hERG | 0.049 |
Ames | 0.046 |
ROA | 0.023 |
SkinSen | 0.641 |
Carcinogencity | 0.492 |
EI | 0.991 |
Respiratory | 0.043 |
NR-Aromatase | 0.026 |
Antiviral | No |
Prediction | 0.844412 |