Chemoinformaics analysis of METHYL (1S,4AR,7S,7AR)-4A,7-DIHYDROXY-7-METHYL-1-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY-1,5,6,7A-TETRAHYDROCYCLOPENTA[C]PYRAN-4-CARBOXYLATE
Molecular Weight | 406.384 | nRot | 4 |
Heavy Atom Molecular Weight | 380.176 | nRig | 16 |
Exact Molecular Weight | 406.148 | nRing | 3 |
Solubility: LogS | -3.539 | nHRing | 2 |
Solubility: LogP | 4.347 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | 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 | 11 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 54.5486 |
nHD | 6 | BPOL | 33.8954 |
QED | 0.592 |
Synth | 2.443 |
Natural Product Likeliness | 0.845 |
NR-PPAR-gamma | 0.978 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.012 |
HIA | 0.011 |
CACO-2 | -5.055 |
MDCK | 0.0000074 |
BBB | 0.009 |
PPB | 0.973113 |
VDSS | 0.558 |
FU | 0.0381867 |
CYP1A2-inh | 0.985 |
CYP1A2-sub | 0.904 |
CYP2c19-inh | 0.335 |
CYP2c19-sub | 0.071 |
CYP2c9-inh | 0.615 |
CYP2c9-sub | 0.878 |
CYP2d6-inh | 0.631 |
CYP2d6-sub | 0.792 |
CYP3a4-inh | 0.172 |
CYP3a4-sub | 0.124 |
CL | 9.415 |
T12 | 0.715 |
hERG | 0.024 |
Ames | 0.62 |
ROA | 0.39 |
SkinSen | 0.949 |
Carcinogencity | 0.08 |
EI | 0.952 |
Respiratory | 0.823 |
NR-Aromatase | 0.071 |
Antiviral | Yes |
Prediction | 0.686103 |