Chemoinformaics analysis of (5S,6R)-5,6-DIHYDROXY-5,6-DIMETHYL-4-PROPAN-2-YL-2,8-DIOXA-13-AZATRICYCLO[8.5.1.013,16]HEXADEC-10-ENE-3,7-DIONE
Molecular Weight | 353.415 | nRot | 1 |
Heavy Atom Molecular Weight | 326.199 | nRig | 7 |
Exact Molecular Weight | 353.184 | nRing | 3 |
Solubility: LogS | -3.262 | nHRing | 3 |
Solubility: LogP | 4.482 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 18 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 53.9754 |
nHD | 2 | BPOL | 34.0046 |
QED | 0.264 |
Synth | 2.782 |
Natural Product Likeliness | 1.563 |
NR-PPAR-gamma | 0.977 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.003 |
HIA | 0.006 |
CACO-2 | -4.887 |
MDCK | 0.0000262 |
BBB | 0.043 |
PPB | 0.993382 |
VDSS | 2.898 |
FU | 0.0188477 |
CYP1A2-inh | 0.559 |
CYP1A2-sub | 0.551 |
CYP2c19-inh | 0.09 |
CYP2c19-sub | 0.073 |
CYP2c9-inh | 0.405 |
CYP2c9-sub | 0.568 |
CYP2d6-inh | 0.565 |
CYP2d6-sub | 0.266 |
CYP3a4-inh | 0.088 |
CYP3a4-sub | 0.056 |
CL | 10.048 |
T12 | 0.841 |
hERG | 0.004 |
Ames | 0.072 |
ROA | 0.055 |
SkinSen | 0.967 |
Carcinogencity | 0.262 |
EI | 0.922 |
Respiratory | 0.093 |
NR-Aromatase | 0.561 |
Antiviral | Yes |
Prediction | 0.672929 |