Chemoinformaics analysis of 12,18-DIHYDROXY-10,14-DIMETHYL-7-[(4-METHYL-7-OXO-4,7A-DIHYDRO-3AH-[1,3]DIOXOLO[4,5-C]PYRAN-6-YL)OXY]-15-(5-OXO-2H-FURAN-3-YL)-2-OXAPENTACYCLO[9.7.0.01,3.05,10.014,18]OCTADEC-15-EN-13-ONE
Molecular Weight | 572.607 | nRot | 3 |
Heavy Atom Molecular Weight | 536.319 | nRig | 39 |
Exact Molecular Weight | 572.226 | nRing | 8 |
Solubility: LogS | -2.654 | nHRing | 4 |
Solubility: LogP | 2.253 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 30 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 82.9265 |
nHD | 2 | BPOL | 49.1355 |
QED | 0.359 |
Synth | 6.624 |
Natural Product Likeliness | 2.427 |
NR-PPAR-gamma | 0.949 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.725 |
HIA | 0.456 |
CACO-2 | -5.301 |
MDCK | 0.0000257 |
BBB | 0.535 |
PPB | 0.758045 |
VDSS | 0.743 |
FU | 0.31162 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.979 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.352 |
CYP2c9-inh | 0.02 |
CYP2c9-sub | 0.025 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.147 |
CYP3a4-inh | 0.051 |
CYP3a4-sub | 0.164 |
CL | 4.622 |
T12 | 0.074 |
hERG | 0.53 |
Ames | 0.009 |
ROA | 0.999 |
SkinSen | 0.244 |
Carcinogencity | 0.304 |
EI | 0.006 |
Respiratory | 0.986 |
NR-Aromatase | 0.908 |
Antiviral | Yes |
Prediction | 0.795756 |