Chemoinformaics analysis of Erythroxytriol Q
Molecular Weight | 959.133 | nRot | 12 |
Heavy Atom Molecular Weight | 880.509 | nRig | 45 |
Exact Molecular Weight | 958.514 | nRing | 8 |
Solubility: LogS | -2.481 | nHRing | 4 |
Solubility: LogP | 0.424 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 145 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 67 | No. of Aromatic Carbocycles | 0 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 78 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 48 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 19 | No. of Arom Bond | 0 |
nHA | 19 | APOL | 147.408 |
nHD | 8 | BPOL | 96.4781 |
QED | 0.122 |
Synth | 6.702 |
Natural Product Likeliness | 2.192 |
NR-PPAR-gamma | 0.055 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.891 |
Pgp-sub | 0.165 |
HIA | 0.925 |
CACO-2 | -5.702 |
MDCK | 0.000213073 |
BBB | 0.045 |
PPB | 0.296632 |
VDSS | 0.145 |
FU | 0.226724 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.132 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.235 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.018 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.124 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.167 |
CL | 0.667 |
T12 | 0.01 |
hERG | 0.057 |
Ames | 0.082 |
ROA | 0.998 |
SkinSen | 0.003 |
Carcinogencity | 0.046 |
EI | 0.001 |
Respiratory | 0.119 |
NR-Aromatase | 0.747 |
Antiviral | Yes |
Prediction | 0.856332 |