Chemoinformaics analysis of 2,3-DIHYDROXYBENZOIC-ACID


Molecular Weight 154.121 nRot 1
Heavy Atom Molecular Weight 148.073 nRig 7
Exact Molecular Weight 154.027 nRing 1
Solubility: LogS -1.369 nHRing 0
Solubility: LogP 1.578 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 0.522
Synth 1.801
Natural Product Likeliness 0.55
NR-PPAR-gamma 0.439
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.073
CACO-2 -5.552
MDCK 0.00000632
BBB 0.239
PPB 0.708542
VDSS 0.325
FU 0.212395
CYP1A2-inh 0.031
CYP1A2-sub 0.078
CYP2c19-inh 0.034
CYP2c19-sub 0.049
CYP2c9-inh 0.136
CYP2c9-sub 0.108
CYP2d6-inh 0.016
CYP2d6-sub 0.128
CYP3a4-inh 0.028
CYP3a4-sub 0.041
CL 9.139
T12 0.937
hERG 0.031
Ames 0.026
ROA 0.381
SkinSen 0.513
Carcinogencity 0.054
EI 0.946
Respiratory 0.861
NR-Aromatase 0.006
Antiviral No
Prediction 0.794335