Chemoinformaics analysis of PALUSTRINIC-ACID
Molecular Weight | 302.458 | nRot | 2 |
Heavy Atom Molecular Weight | 272.218 | nRig | 17 |
Exact Molecular Weight | 302.225 | nRing | 3 |
Solubility: LogS | -4.588 | nHRing | 0 |
Solubility: LogP | 4.578 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 55.0078 |
nHD | 1 | BPOL | 30.9642 |
QED | 0.746 |
Synth | 4.119 |
Natural Product Likeliness | 2.955 |
NR-PPAR-gamma | 0.827 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.067 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -5.118 |
MDCK | 0.0000166 |
BBB | 0.036 |
PPB | 0.954024 |
VDSS | 0.686 |
FU | 0.0233823 |
CYP1A2-inh | 0.038 |
CYP1A2-sub | 0.803 |
CYP2c19-inh | 0.041 |
CYP2c19-sub | 0.932 |
CYP2c9-inh | 0.172 |
CYP2c9-sub | 0.475 |
CYP2d6-inh | 0.063 |
CYP2d6-sub | 0.296 |
CYP3a4-inh | 0.189 |
CYP3a4-sub | 0.617 |
CL | 0.499 |
T12 | 0.293 |
hERG | 0.002 |
Ames | 0.016 |
ROA | 0.04 |
SkinSen | 0.73 |
Carcinogencity | 0.668 |
EI | 0.638 |
Respiratory | 0.829 |
NR-Aromatase | 0.423 |
Antiviral | No |
Prediction | 0.680023 |