Chemoinformaics analysis of LEHMBACHOL C
Molecular Weight | 560.599 | nRot | 8 |
Heavy Atom Molecular Weight | 528.343 | nRig | 28 |
Exact Molecular Weight | 560.205 | nRing | 5 |
Solubility: LogS | -4.03 | nHRing | 0 |
Solubility: LogP | 3.844 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 4 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 9 | No. of Arom Bond | 24 |
nHA | 9 | APOL | 81.9954 |
nHD | 6 | BPOL | 37.3106 |
QED | 0.159 |
Synth | 4.241 |
Natural Product Likeliness | 0.954 |
NR-PPAR-gamma | 0.849 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.326 |
Pgp-sub | 0.346 |
HIA | 0.551 |
CACO-2 | -5.927 |
MDCK | 0.00000622 |
BBB | 0.003 |
PPB | 0.9444 |
VDSS | 0.595 |
FU | 0.0367312 |
CYP1A2-inh | 0.126 |
CYP1A2-sub | 0.943 |
CYP2c19-inh | 0.449 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.809 |
CYP2c9-sub | 0.967 |
CYP2d6-inh | 0.257 |
CYP2d6-sub | 0.783 |
CYP3a4-inh | 0.69 |
CYP3a4-sub | 0.491 |
CL | 9.506 |
T12 | 0.758 |
hERG | 0.134 |
Ames | 0.095 |
ROA | 0.445 |
SkinSen | 0.941 |
Carcinogencity | 0.02 |
EI | 0.888 |
Respiratory | 0.172 |
NR-Aromatase | 0.904 |
Antiviral | Yes |
Prediction | 0.820241 |