Compound information

Natural Products
ZC77803
Molecular Formula
C8H8O6S
Molecular Weight
232.004158976 g/mol
Structure
IUPAC Name
2-(4-sulfophenoxy)acetic acid
InChI
InChI=1S/C8H8O6S/c9-8(10)5-14-6-1-3-7(4-2-6)15(11,12)13/h1-4H,5H2,(H,9,10)(H,11,12,13)
InChI Key
CPERNKGLQKRFRL-UHFFFAOYSA-N
SMILES
O=C(O)COc1ccc(S(=O)(=O)O)cc1
Source
ZINC000034201690

Warheads

Sulfonic Acid


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 15 Ring Count 1
Heteroatom Count 7 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 100.9 Å2 LogP -1.049
LogS -0.544 LogD -1.289


Absorption

Property Value Property Value
Pgp inhibitor 0.001 Pgp substrate 0.003
HIA 0.766 F20 % 0.984
F30 % 0.565 Caco-2 -6.03
MDCK -5.507


Distribution

Property Value Property Value
BBB Penetration 0.616 PPB 61.581
VD 0.274 Fu 0.147


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.0 CYP1A2 substrate 0.291
CYP2A6 substrate 0.159 CYP2B6 substrate 0.266
CYP2C19 inhibitor 0.003 CYP2C19 substrate 0.481
CYP2C8 substrate 0.622 CYP2C9 inhibitor 0.003
CYP2C9 substrate 0.248 CYP2D6 inhibitor 0.002
CYP2D6 substrate 0.168 CYP2E1 substrate 0.176
CYP3A4 inhibitor 0.001 CYP3A4 substrate 0.034


Excretion

Property Value Property Value
T1/2 0.72 CL 1.62


Toxicity

Property Value Property Value
hERG Blockers 0.068 Hepatotoxicity 0.104
Mutagenicity 0.006 Rat Oral Acute Toxicity 0.021
FDAMDD 0.119 Skin Sensitization 0.018
Carcinogenicity 0.019 Eye Corrosion 0.998
Eye Irritation 0.741 Respiratory Toxicity 0.162


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.479 IGC50 2.043
LC50FM 3.401 LC50DM 2.617


Tox21 Pathway

Property Value Property Value
NR-AR 0.23 NR-AR-LBD 0.218
NR-AhR 0.007 NR-Aromatase 0.028
NR-ER 0.237 NR-ER-LBD 0.292
NR-PPAR-gamma 0.346 SR-ARE 0.116
SR-ATAD5 0.206 SR-HSE 0.021
SR-MMP 0.022 SR-p53 0.037


Similar covalent inhibitors

CI000011

Similarity Score: 0.51

CI000715

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.