Compound information

Natural Products
ZC86875
Molecular Formula
C9H11NO4S
Molecular Weight
229.040878832 g/mol
Structure
IUPAC Name
3-anilino-3-oxo-propane-1-sulfonic acid
InChI
InChI=1S/C9H11NO4S/c11-9(6-7-15(12,13)14)10-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)(H,12,13,14)
InChI Key
MUIGUWBMSLUFHZ-UHFFFAOYSA-N
SMILES
O=C(CCS(=O)(=O)O)Nc1ccccc1
Source
ZINC000012174637

Warheads

Sulfonic Acid


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 15 Ring Count 1
Heteroatom Count 6 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 83.47 Å2 LogP -0.288
LogS -1.28 LogD -0.328


Absorption

Property Value Property Value
Pgp inhibitor 0.2 Pgp substrate 0.014
HIA 0.024 F20 % 0.781
F30 % 0.416 Caco-2 -5.37
MDCK -5.728


Distribution

Property Value Property Value
BBB Penetration 0.984 PPB 47.339
VD 0.362 Fu 0.406


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.0 CYP1A2 substrate 0.4
CYP2A6 substrate 0.496 CYP2B6 substrate 0.479
CYP2C19 inhibitor 0.007 CYP2C19 substrate 0.627
CYP2C8 substrate 0.67 CYP2C9 inhibitor 0.003
CYP2C9 substrate 0.168 CYP2D6 inhibitor 0.007
CYP2D6 substrate 0.262 CYP2E1 substrate 0.238
CYP3A4 inhibitor 0.0 CYP3A4 substrate 0.223


Excretion

Property Value Property Value
T1/2 0.69 CL 1.484


Toxicity

Property Value Property Value
hERG Blockers 0.006 Hepatotoxicity 0.993
Mutagenicity 0.004 Rat Oral Acute Toxicity 0.024
FDAMDD 0.17 Skin Sensitization 0.13
Carcinogenicity 0.004 Eye Corrosion 0.014
Eye Irritation 0.842 Respiratory Toxicity 0.136


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -0.106 IGC50 1.829
LC50FM 2.851 LC50DM 3.758


Tox21 Pathway

Property Value Property Value
NR-AR 0.145 NR-AR-LBD 0.18
NR-AhR 0.014 NR-Aromatase 0.04
NR-ER 0.328 NR-ER-LBD 0.32
NR-PPAR-gamma 0.212 SR-ARE 0.115
SR-ATAD5 0.337 SR-HSE 0.075
SR-MMP 0.033 SR-p53 0.022


Similar covalent inhibitors

CI000012

Similarity Score: 0.54

CI000032

Similarity Score: 0.53

CI001611

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.