Chemoinformaics analysis of 2-BUTANOYL-4-[[3-BUTANOYL-5-[(5-BUTANOYL-2,6-DIHYDROXY-3,3-DIMETHYL-4-OXOCYCLOHEXA-1,5-DIEN-1-YL)METHYL]-2,4,6-TRIHYDROXYPHENYL]METHYL]-3,5-DIHYDROXY-6,6-DIMETHYLCYCLOHEXA-2,4-DIEN-1-ONE
Molecular Weight | 668.736 | nRot | 13 |
Heavy Atom Molecular Weight | 624.384 | nRig | 0 |
Exact Molecular Weight | 668.283 | nRing | 3 |
Solubility: LogS | -6.82 | nHRing | 0 |
Solubility: LogP | 8.162 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 92 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 1 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 36 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 12 | No. of Arom Bond | 6 |
nHA | 12 | APOL | 99.0829 |
nHD | 7 | BPOL | 48.4811 |
QED | 0.297 |
Synth | 1.498 |
Natural Product Likeliness | 0.375 |
NR-PPAR-gamma | 0.346 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.878 |
MDCK | 0.0000116 |
BBB | 0.043 |
PPB | 0.976075 |
VDSS | 3.195 |
FU | 0.014818 |
CYP1A2-inh | 0.179 |
CYP1A2-sub | 0.178 |
CYP2c19-inh | 0.276 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.085 |
CYP2c9-sub | 0.95 |
CYP2d6-inh | 0.049 |
CYP2d6-sub | 0.036 |
CYP3a4-inh | 0.169 |
CYP3a4-sub | 0.031 |
CL | 5.338 |
T12 | 0.087 |
hERG | 0.287 |
Ames | 0.006 |
ROA | 0.015 |
SkinSen | 0.962 |
Carcinogencity | 0.034 |
EI | 0.923 |
Respiratory | 0.488 |
NR-Aromatase | 0.174 |
Antiviral | Yes |
Prediction | 0.853042 |