Chemoinformaics analysis of 1-[1-HYDROXY-6-METHOXY-3-METHYL-8-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYNAPHTHALEN-2-YL]ETHANONE
Molecular Weight | 408.403 | nRot | 5 |
Heavy Atom Molecular Weight | 384.211 | nRig | 26 |
Exact Molecular Weight | 408.142 | nRing | 3 |
Solubility: LogS | -3.8 | nHRing | 1 |
Solubility: LogP | 1.935 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | 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 | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 9 | No. of Arom Bond | 11 |
nHA | 9 | APOL | 56.621 |
nHD | 5 | BPOL | 30.153 |
QED | 0.325 |
Synth | 5.848 |
Natural Product Likeliness | 3.138 |
NR-PPAR-gamma | 0.576 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0.024 |
HIA | 0.009 |
CACO-2 | -5.083 |
MDCK | 0.0000661 |
BBB | 0.922 |
PPB | 0.275998 |
VDSS | 1.383 |
FU | 0.568279 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.041 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.458 |
CYP2c9-inh | 0.015 |
CYP2c9-sub | 0.025 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.126 |
CYP3a4-inh | 0.486 |
CYP3a4-sub | 0.505 |
CL | 3.361 |
T12 | 0.144 |
hERG | 0.119 |
Ames | 0.081 |
ROA | 0.627 |
SkinSen | 0.074 |
Carcinogencity | 0.93 |
EI | 0.014 |
Respiratory | 0.245 |
NR-Aromatase | 0.058 |
Antiviral | Yes |
Prediction | 0.656676 |