Chemoinformaics analysis of HIPPOCAESCULIN
Molecular Weight | 670.928 | nRot | 6 |
Heavy Atom Molecular Weight | 608.432 | nRig | 30 |
Exact Molecular Weight | 670.444 | nRing | 5 |
Solubility: LogS | -4.051 | nHRing | 0 |
Solubility: LogP | 4.669 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 110 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 62 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 40 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 114.557 |
nHD | 7 | BPOL | 63.0668 |
QED | 0.2 |
Synth | 5.967 |
Natural Product Likeliness | 2.916 |
NR-PPAR-gamma | 0.258 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.009 |
HIA | 0.647 |
CACO-2 | -5.494 |
MDCK | 0.0000158 |
BBB | 1 |
PPB | 0.909931 |
VDSS | 0.667 |
FU | 0.0576716 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.329 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.737 |
CYP2c9-inh | 0.034 |
CYP2c9-sub | 0.274 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.091 |
CYP3a4-inh | 0.186 |
CYP3a4-sub | 0.147 |
CL | 3.992 |
T12 | 0.015 |
hERG | 0.01 |
Ames | 0.007 |
ROA | 0.927 |
SkinSen | 0.003 |
Carcinogencity | 0.552 |
EI | 0.006 |
Respiratory | 0.973 |
NR-Aromatase | 0.924 |
Antiviral | Yes |
Prediction | 0.785022 |