Chemoinformaics analysis of LUPINOL C
Molecular Weight | 370.357 | nRot | 2 |
Heavy Atom Molecular Weight | 352.213 | nRig | 22 |
Exact Molecular Weight | 370.105 | nRing | 4 |
Solubility: LogS | -3.508 | nHRing | 2 |
Solubility: LogP | 3.848 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 51.0163 |
nHD | 4 | BPOL | 22.3977 |
QED | 0.6 |
Synth | 3.969 |
Natural Product Likeliness | 2.544 |
NR-PPAR-gamma | 0.761 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.042 |
Pgp-sub | 0.012 |
HIA | 0.005 |
CACO-2 | -5.173 |
MDCK | 0.00000646 |
BBB | 0.017 |
PPB | 0.965682 |
VDSS | 0.796 |
FU | 0.0424638 |
CYP1A2-inh | 0.663 |
CYP1A2-sub | 0.168 |
CYP2c19-inh | 0.511 |
CYP2c19-sub | 0.098 |
CYP2c9-inh | 0.65 |
CYP2c9-sub | 0.817 |
CYP2d6-inh | 0.892 |
CYP2d6-sub | 0.278 |
CYP3a4-inh | 0.468 |
CYP3a4-sub | 0.158 |
CL | 2.587 |
T12 | 0.159 |
hERG | 0.01 |
Ames | 0.756 |
ROA | 0.29 |
SkinSen | 0.694 |
Carcinogencity | 0.935 |
EI | 0.405 |
Respiratory | 0.153 |
NR-Aromatase | 0.646 |
Antiviral | Yes |
Prediction | 0.875034 |