Chemoinformaics analysis of DIHYDROBENZOIC-ACID
Molecular Weight | 282.468 | nRot | 13 |
Heavy Atom Molecular Weight | 248.196 | nRig | 6 |
Exact Molecular Weight | 282.256 | nRing | 1 |
Solubility: LogS | -5.741 | nHRing | 0 |
Solubility: LogP | 7.151 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | 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 | 54.335 |
nHD | 1 | BPOL | 34.977 |
QED | 0.424 |
Synth | 1.875 |
Natural Product Likeliness | 0.484 |
NR-PPAR-gamma | 0.977 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.019 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -5.009 |
MDCK | 0.0000253 |
BBB | 0.022 |
PPB | 0.987777 |
VDSS | 0.759 |
FU | 0.00625157 |
CYP1A2-inh | 0.22 |
CYP1A2-sub | 0.185 |
CYP2c19-inh | 0.29 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.145 |
CYP2c9-sub | 0.99 |
CYP2d6-inh | 0.029 |
CYP2d6-sub | 0.064 |
CYP3a4-inh | 0.06 |
CYP3a4-sub | 0.019 |
CL | 2.304 |
T12 | 0.412 |
hERG | 0.054 |
Ames | 0.005 |
ROA | 0.01 |
SkinSen | 0.932 |
Carcinogencity | 0.054 |
EI | 0.969 |
Respiratory | 0.879 |
NR-Aromatase | 0.075 |
Antiviral | Yes |
Prediction | 0.61754 |