Chemoinformaics analysis of Picrocrocinic acid
Molecular Weight | 346.376 | nRot | 4 |
Heavy Atom Molecular Weight | 320.168 | nRig | 1 |
Exact Molecular Weight | 346.163 | nRing | 2 |
Solubility: LogS | 0.692 | nHRing | 1 |
Solubility: LogP | -0.78 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 50.4726 |
nHD | 5 | BPOL | 30.4234 |
QED | 0.514 |
Synth | 2.388 |
Natural Product Likeliness | 1.11 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.035 |
HIA | 0.005 |
CACO-2 | -4.321 |
MDCK | 0.0000487 |
BBB | 0.854 |
PPB | 0.136737 |
VDSS | 0.67 |
FU | 0.886545 |
CYP1A2-inh | 0.045 |
CYP1A2-sub | 0.572 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.535 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.439 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.401 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.182 |
CL | 6.094 |
T12 | 0.892 |
hERG | 0.027 |
Ames | 0.024 |
ROA | 0.023 |
SkinSen | 0.292 |
Carcinogencity | 0.048 |
EI | 0.995 |
Respiratory | 0.024 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.818042 |