Chemoinformaics analysis of BETA-CHLOROGENIN
Molecular Weight | 432.645 | nRot | 0 |
Heavy Atom Molecular Weight | 388.293 | nRig | 30 |
Exact Molecular Weight | 432.324 | nRing | 6 |
Solubility: LogS | -5.107 | nHRing | 2 |
Solubility: LogP | 4.386 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 77.6369 |
nHD | 2 | BPOL | 47.6131 |
QED | 0.579 |
Synth | 5.415 |
Natural Product Likeliness | 3.21 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.089 |
Pgp-sub | 0.011 |
HIA | 0.008 |
CACO-2 | -4.828 |
MDCK | 0.00011716 |
BBB | 0.616 |
PPB | 0.952946 |
VDSS | 1.585 |
FU | 0.0233813 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.552 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.921 |
CYP2c9-inh | 0.101 |
CYP2c9-sub | 0.097 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.771 |
CYP3a4-inh | 0.077 |
CYP3a4-sub | 0.36 |
CL | 24.841 |
T12 | 0.051 |
hERG | 0.123 |
Ames | 0.058 |
ROA | 0.586 |
SkinSen | 0.925 |
Carcinogencity | 0.029 |
EI | 0.009 |
Respiratory | 0.555 |
NR-Aromatase | 0.019 |
Antiviral | Yes |
Prediction | 0.722292 |