Chemoinformaics analysis of KRYPTOGENIN
Molecular Weight | 430.629 | nRot | 6 |
Heavy Atom Molecular Weight | 388.293 | nRig | 22 |
Exact Molecular Weight | 430.308 | nRing | 4 |
Solubility: LogS | -4.765 | nHRing | 0 |
Solubility: LogP | 3.616 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 76.3033 |
nHD | 2 | BPOL | 43.8707 |
QED | 0.598 |
Synth | 4.718 |
Natural Product Likeliness | 2.627 |
NR-PPAR-gamma | 0.121 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.043 |
Pgp-sub | 0.006 |
HIA | 0.017 |
CACO-2 | -4.738 |
MDCK | 0.0000159 |
BBB | 0.927 |
PPB | 0.906841 |
VDSS | 1.078 |
FU | 0.038798 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.586 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.818 |
CYP2c9-inh | 0.076 |
CYP2c9-sub | 0.188 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.701 |
CYP3a4-inh | 0.203 |
CYP3a4-sub | 0.309 |
CL | 20.801 |
T12 | 0.159 |
hERG | 0.004 |
Ames | 0.011 |
ROA | 0.977 |
SkinSen | 0.013 |
Carcinogencity | 0.486 |
EI | 0.008 |
Respiratory | 0.07 |
NR-Aromatase | 0.401 |
Antiviral | Yes |
Prediction | 0.769847 |