Chemoinformaics analysis of DACTYLIFRIC-ACID
Molecular Weight | 458.727 | nRot | 8 |
Heavy Atom Molecular Weight | 408.327 | nRig | 18 |
Exact Molecular Weight | 458.376 | nRing | 3 |
Solubility: LogS | -5.413 | nHRing | 0 |
Solubility: LogP | 6.745 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 85.8456 |
nHD | 2 | BPOL | 51.0284 |
QED | 0.365 |
Synth | 4.78 |
Natural Product Likeliness | 2.914 |
NR-PPAR-gamma | 0.889 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.012 |
Pgp-sub | 0 |
HIA | 0.015 |
CACO-2 | -5.147 |
MDCK | 0.0000128 |
BBB | 0.364 |
PPB | 0.995417 |
VDSS | 0.749 |
FU | 0.0256683 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.436 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.929 |
CYP2c9-inh | 0.111 |
CYP2c9-sub | 0.913 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.713 |
CYP3a4-inh | 0.086 |
CYP3a4-sub | 0.11 |
CL | 19.849 |
T12 | 0.078 |
hERG | 0.04 |
Ames | 0.009 |
ROA | 0.022 |
SkinSen | 0.089 |
Carcinogencity | 0.03 |
EI | 0.014 |
Respiratory | 0.796 |
NR-Aromatase | 0.101 |
Antiviral | No |
Prediction | 0.639998 |