Chemoinformaics analysis of 4-[2-[(1R,4AS,5R,6R,8AS)-6-HYDROXY-5,8A-DIMETHYL-2-METHYLIDENE-5-[[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYMETHYL]-3,4,4A,6,7,8-HEXAHYDRO-1H-NAPHTHALEN-1-YL]ETHYL]-2H-FURAN-5-ONE
Molecular Weight | 496.597 | nRot | 7 |
Heavy Atom Molecular Weight | 456.277 | nRig | 23 |
Exact Molecular Weight | 496.267 | nRing | 4 |
Solubility: LogS | -2.865 | nHRing | 2 |
Solubility: LogP | 1.12 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 26 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 77.3097 |
nHD | 5 | BPOL | 46.2043 |
QED | 0.308 |
Synth | 5.033 |
Natural Product Likeliness | 2.48 |
NR-PPAR-gamma | 0.14 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.039 |
HIA | 0.917 |
CACO-2 | -5.691 |
MDCK | 0.0000566 |
BBB | 0.379 |
PPB | 0.862857 |
VDSS | 0.756 |
FU | 0.178766 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.07 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.191 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.281 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.064 |
CL | 2.343 |
T12 | 0.242 |
hERG | 0.01 |
Ames | 0.081 |
ROA | 0.635 |
SkinSen | 0.023 |
Carcinogencity | 0.048 |
EI | 0.005 |
Respiratory | 0.895 |
NR-Aromatase | 0.262 |
Antiviral | Yes |
Prediction | 0.890005 |