Chemoinformaics analysis of (1R,16R)-4-ethyl-5,6-dihydroxy-4,5,6-trimethyl-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 | 20 |
Exact Molecular Weight | 353.184 | nRing | 3 |
Solubility: LogS | -2.036 | nHRing | 3 |
Solubility: LogP | 1.394 | 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 | 0.52 |
Synth | 5.271 |
Natural Product Likeliness | 1.899 |
NR-PPAR-gamma | 0.016 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.184 |
Pgp-sub | 0.012 |
HIA | 0.066 |
CACO-2 | -5.234 |
MDCK | 0.0000666 |
BBB | 0.872 |
PPB | 0.435178 |
VDSS | 1.227 |
FU | 0.569351 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.27 |
CYP2c19-inh | 0.043 |
CYP2c19-sub | 0.832 |
CYP2c9-inh | 0.022 |
CYP2c9-sub | 0.06 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.212 |
CYP3a4-inh | 0.201 |
CYP3a4-sub | 0.638 |
CL | 2.937 |
T12 | 0.661 |
hERG | 0.015 |
Ames | 0.158 |
ROA | 0.326 |
SkinSen | 0.048 |
Carcinogencity | 0.968 |
EI | 0.01 |
Respiratory | 0.601 |
NR-Aromatase | 0.813 |
Antiviral | Yes |
Prediction | 0.71646 |