Chemoinformaics analysis of SAGERINIC-ACID
Molecular Weight | 720.636 | nRot | 12 |
Heavy Atom Molecular Weight | 688.38 | nRig | 32 |
Exact Molecular Weight | 720.169 | nRing | 5 |
Solubility: LogS | -3.764 | nHRing | 0 |
Solubility: LogP | 1.698 | No. of Aliphatic Rings | 1 |
Acid Count | 2 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 52 | No. of Aromatic Carbocycles | 4 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 36 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 16 | No. of Arom Bond | 24 |
nHA | 14 | APOL | 94.2894 |
nHD | 10 | BPOL | 39.0466 |
QED | 0.074 |
Synth | 4.494 |
Natural Product Likeliness | 0.526 |
NR-PPAR-gamma | 0.463 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.993 |
CACO-2 | -6.72 |
MDCK | 0.00000393 |
BBB | 0.007 |
PPB | 0.8928 |
VDSS | 0.435 |
FU | 0.116707 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.013 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.022 |
CYP2c9-inh | 0.35 |
CYP2c9-sub | 0.595 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.151 |
CYP3a4-inh | 0.059 |
CYP3a4-sub | 0.023 |
CL | 13.534 |
T12 | 0.936 |
hERG | 0.005 |
Ames | 0.019 |
ROA | 0.892 |
SkinSen | 0.911 |
Carcinogencity | 0.098 |
EI | 0.892 |
Respiratory | 0.004 |
NR-Aromatase | 0.077 |
Antiviral | Yes |
Prediction | 0.913255 |