Chemoinformaics analysis of SPICATANOIC ACID
Molecular Weight | 276.376 | nRot | 2 |
Heavy Atom Molecular Weight | 252.184 | nRig | 14 |
Exact Molecular Weight | 276.173 | nRing | 2 |
Solubility: LogS | -3.782 | nHRing | 0 |
Solubility: LogP | 3.329 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 46.799 |
nHD | 1 | BPOL | 25.813 |
QED | 0.781 |
Synth | 3.985 |
Natural Product Likeliness | 2.044 |
NR-PPAR-gamma | 0.962 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.084 |
Pgp-sub | 0.102 |
HIA | 0.017 |
CACO-2 | -5.167 |
MDCK | 0.000027 |
BBB | 0.38 |
PPB | 0.806724 |
VDSS | 0.271 |
FU | 0.187471 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.468 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.733 |
CYP2c9-inh | 0.292 |
CYP2c9-sub | 0.911 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.253 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.234 |
CL | 2.241 |
T12 | 0.681 |
hERG | 0.017 |
Ames | 0.751 |
ROA | 0.845 |
SkinSen | 0.781 |
Carcinogencity | 0.115 |
EI | 0.549 |
Respiratory | 0.972 |
NR-Aromatase | 0.507 |
Antiviral | Yes |
Prediction | 0.693106 |