Chemoinformaics analysis of 3,4-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 -1.396 nHRing 0
Solubility: LogP 1.041 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 1.713
Natural Product Likeliness 0.739
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.002
HIA 0.032
CACO-2 -5.469
MDCK 0.00000639
BBB 0.185
PPB 0.416922
VDSS 0.395
FU 0.481133
CYP1A2-inh 0.033
CYP1A2-sub 0.086
CYP2c19-inh 0.034
CYP2c19-sub 0.043
CYP2c9-inh 0.117
CYP2c9-sub 0.102
CYP2d6-inh 0.014
CYP2d6-sub 0.124
CYP3a4-inh 0.045
CYP3a4-sub 0.036
CL 11.905
T12 0.941
hERG 0.023
Ames 0.068
ROA 0.112
SkinSen 0.452
Carcinogencity 0.046
EI 0.973
Respiratory 0.783
NR-Aromatase 0.005
Antiviral No
Prediction 0.803835