Chemoinformaics analysis of (2s,7s)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-methyl-2,3,6,7-tetrahydrofuro[3,2-h]isochromen-9-one
Molecular Weight | 292.331 | nRot | 2 |
Heavy Atom Molecular Weight | 272.171 | nRig | 16 |
Exact Molecular Weight | 292.131 | nRing | 3 |
Solubility: LogS | -3.152 | nHRing | 2 |
Solubility: LogP | 2.869 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 44.0659 |
nHD | 1 | BPOL | 26.1401 |
QED | 0.843 |
Synth | 3.727 |
Natural Product Likeliness | 2.372 |
NR-PPAR-gamma | 0.47 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.066 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.624 |
MDCK | 0.0000186 |
BBB | 0.326 |
PPB | 0.823676 |
VDSS | 0.672 |
FU | 0.102322 |
CYP1A2-inh | 0.229 |
CYP1A2-sub | 0.214 |
CYP2c19-inh | 0.06 |
CYP2c19-sub | 0.858 |
CYP2c9-inh | 0.047 |
CYP2c9-sub | 0.888 |
CYP2d6-inh | 0.083 |
CYP2d6-sub | 0.649 |
CYP3a4-inh | 0.141 |
CYP3a4-sub | 0.294 |
CL | 7.161 |
T12 | 0.318 |
hERG | 0.007 |
Ames | 0.036 |
ROA | 0.235 |
SkinSen | 0.078 |
Carcinogencity | 0.269 |
EI | 0.019 |
Respiratory | 0.022 |
NR-Aromatase | 0.101 |
Antiviral | Yes |
Prediction | 0.740871 |