Chemoinformaics analysis of LEHMBACHOL D
Molecular Weight | 466.486 | nRot | 5 |
Heavy Atom Molecular Weight | 440.278 | nRig | 26 |
Exact Molecular Weight | 466.163 | nRing | 5 |
Solubility: LogS | -3.929 | nHRing | 1 |
Solubility: LogP | 2.801 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 3 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 26 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 8 | No. of Arom Bond | 18 |
nHA | 8 | APOL | 67.1726 |
nHD | 4 | BPOL | 33.0274 |
QED | 0.443 |
Synth | 3.951 |
Natural Product Likeliness | 1.573 |
NR-PPAR-gamma | 0.962 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.012 |
Pgp-sub | 0.09 |
HIA | 0.165 |
CACO-2 | -5.272 |
MDCK | 0.00000815 |
BBB | 0.003 |
PPB | 0.960573 |
VDSS | 0.731 |
FU | 0.0504159 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.954 |
CYP2c19-inh | 0.169 |
CYP2c19-sub | 0.655 |
CYP2c9-inh | 0.693 |
CYP2c9-sub | 0.911 |
CYP2d6-inh | 0.175 |
CYP2d6-sub | 0.857 |
CYP3a4-inh | 0.356 |
CYP3a4-sub | 0.892 |
CL | 8.12 |
T12 | 0.562 |
hERG | 0.067 |
Ames | 0.134 |
ROA | 0.586 |
SkinSen | 0.867 |
Carcinogencity | 0.034 |
EI | 0.752 |
Respiratory | 0.394 |
NR-Aromatase | 0.926 |
Antiviral | Yes |
Prediction | 0.947719 |