Chemoinformaics analysis of [(4AR)-7-METHYL-1-[(2S,3R,4R,5S,6R)-3,4,5,6-TETRAHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY-4A,5,6,7A-TETRAHYDRO-1H-CYCLOPENTA[C]PYRAN-7-YL] ACETATE
Molecular Weight | 390.385 | nRot | 4 |
Heavy Atom Molecular Weight | 364.177 | nRig | 17 |
Exact Molecular Weight | 390.153 | nRing | 3 |
Solubility: LogS | -0.9 | nHRing | 2 |
Solubility: LogP | -1.219 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 53.7466 |
nHD | 5 | BPOL | 33.8954 |
QED | 0.352 |
Synth | 5.171 |
Natural Product Likeliness | 2.987 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.775 |
HIA | 0.947 |
CACO-2 | -5.792 |
MDCK | 0.000164888 |
BBB | 0.361 |
PPB | 0.220303 |
VDSS | 0.386 |
FU | 0.612191 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.08 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.367 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.056 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.112 |
CYP3a4-inh | 0.03 |
CYP3a4-sub | 0.13 |
CL | 1.832 |
T12 | 0.559 |
hERG | 0.023 |
Ames | 0.044 |
ROA | 0.16 |
SkinSen | 0.022 |
Carcinogencity | 0.957 |
EI | 0.007 |
Respiratory | 0.028 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.752659 |