Chemoinformaics analysis of [(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL] (1Z)-N-SULFOOXYETHANIMIDOTHIOATE
Molecular Weight | 333.34 | nRot | 4 |
Heavy Atom Molecular Weight | 318.22 | nRig | 10 |
Exact Molecular Weight | 333.019 | nRing | 1 |
Solubility: LogS | -2.637 | nHRing | 1 |
Solubility: LogP | 3.256 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 8 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 37.4799 |
nHD | 5 | BPOL | 27.6361 |
QED | 0.571 |
Synth | 2.129 |
Natural Product Likeliness | 0.478 |
NR-PPAR-gamma | 0.286 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.588 |
HIA | 0.006 |
CACO-2 | -4.515 |
MDCK | 0.0000343 |
BBB | 0.94 |
PPB | 0.904257 |
VDSS | 1.233 |
FU | 0.10105 |
CYP1A2-inh | 0.657 |
CYP1A2-sub | 0.466 |
CYP2c19-inh | 0.3 |
CYP2c19-sub | 0.07 |
CYP2c9-inh | 0.225 |
CYP2c9-sub | 0.882 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.195 |
CYP3a4-inh | 0.045 |
CYP3a4-sub | 0.087 |
CL | 9.461 |
T12 | 0.378 |
hERG | 0.06 |
Ames | 0.013 |
ROA | 0.039 |
SkinSen | 0.903 |
Carcinogencity | 0.142 |
EI | 0.993 |
Respiratory | 0.412 |
NR-Aromatase | 0.025 |
Antiviral | No |
Prediction | 0.729136 |