Chemoinformaics analysis of [(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL] (1Z)-2-(1-METHOXYINDOL-3-YL)-N-SULFOOXYETHANIMIDOTHIOATE
Molecular Weight | 478.501 | nRot | 7 |
Heavy Atom Molecular Weight | 456.325 | nRig | 19 |
Exact Molecular Weight | 478.072 | nRing | 3 |
Solubility: LogS | -1.281 | nHRing | 2 |
Solubility: LogP | -0.397 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 1 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 10 | No. of Arom Bond | 10 |
nHA | 12 | APOL | 59.0794 |
nHD | 5 | BPOL | 36.9646 |
QED | 0.141 |
Synth | 4.49 |
Natural Product Likeliness | 1.009 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.01 |
HIA | 0.969 |
CACO-2 | -5.994 |
MDCK | 0.0000403 |
BBB | 0.091 |
PPB | 0.841359 |
VDSS | 0.504 |
FU | 0.26211 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.06 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.131 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.9 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.145 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.01 |
CL | 0.751 |
T12 | 0.421 |
hERG | 0.003 |
Ames | 0.028 |
ROA | 0.207 |
SkinSen | 0.024 |
Carcinogencity | 0.421 |
EI | 0.005 |
Respiratory | 0.384 |
NR-Aromatase | 0.023 |
Antiviral | Yes |
Prediction | 0.630359 |