Chemoinformaics analysis of BETA-RESORCYLIC ACID
Molecular Weight | 154.121 | nRot | 1 |
Heavy Atom Molecular Weight | 148.073 | nRig | 7 |
Exact Molecular Weight | 154.027 | nRing | 1 |
Solubility: LogS | -1.715 | nHRing | 0 |
Solubility: LogP | 1.63 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 18.8988 |
nHD | 3 | BPOL | 6.88724 |
QED | 0.559 |
Synth | 1.771 |
Natural Product Likeliness | 0.746 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.006 |
HIA | 0.016 |
CACO-2 | -5.459 |
MDCK | 0.00000531 |
BBB | 0.138 |
PPB | 0.512179 |
VDSS | 0.355 |
FU | 0.41707 |
CYP1A2-inh | 0.052 |
CYP1A2-sub | 0.082 |
CYP2c19-inh | 0.039 |
CYP2c19-sub | 0.046 |
CYP2c9-inh | 0.172 |
CYP2c9-sub | 0.194 |
CYP2d6-inh | 0.027 |
CYP2d6-sub | 0.141 |
CYP3a4-inh | 0.076 |
CYP3a4-sub | 0.039 |
CL | 11.11 |
T12 | 0.941 |
hERG | 0.041 |
Ames | 0.015 |
ROA | 0.214 |
SkinSen | 0.252 |
Carcinogencity | 0.044 |
EI | 0.959 |
Respiratory | 0.505 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.816835 |