Compound information

Natural Products
ZC441503
Molecular Formula
C14H17N3O3S
Molecular Weight
307.099062404 g/mol
Structure
IUPAC Name
1-[2-hydroxy-1-(hydroxymethyl)-1-methyl-ethyl]-3-(5-phenylthiazol-2-yl)urea
InChI
InChI=1S/C14H17N3O3S/c1-14(8-18,9-19)17-12(20)16-13-15-7-11(21-13)10-5-3-2-4-6-10/h2-7,18-19H,8-9H2,1H3,(H2,15,16,17,20)
InChI Key
OYERPOHKQYAVIU-UHFFFAOYSA-N
SMILES
CC(CO)(CO)NC(=O)Nc1ncc(-c2ccccc2)s1
Source
ZINC000072314051

Warheads

Urea carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 21 Ring Count 2
Heteroatom Count 7 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 4
Topological Polar Surface Area 94.48 Å2 LogP 1.665
LogS -3.23 LogD 2.482


Absorption

Property Value Property Value
Pgp inhibitor 0.022 Pgp substrate 0.051
HIA 0.793 F20 % 0.971
F30 % 0.702 Caco-2 -4.633
MDCK -5.028


Distribution

Property Value Property Value
BBB Penetration 0.038 PPB 86.286
VD 1.158 Fu 1.157


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.847 CYP1A2 substrate 0.792
CYP2A6 substrate 0.81 CYP2B6 substrate 0.815
CYP2C19 inhibitor 0.139 CYP2C19 substrate 0.863
CYP2C8 substrate 0.697 CYP2C9 inhibitor 0.692
CYP2C9 substrate 0.286 CYP2D6 inhibitor 0.003
CYP2D6 substrate 0.99 CYP2E1 substrate 0.378
CYP3A4 inhibitor 0.008 CYP3A4 substrate 0.967


Excretion

Property Value Property Value
T1/2 0.261 CL 5.449


Toxicity

Property Value Property Value
hERG Blockers 0.001 Hepatotoxicity 0.165
Mutagenicity 0.003 Rat Oral Acute Toxicity 0.048
FDAMDD 0.083 Skin Sensitization 0.458
Carcinogenicity 0.003 Eye Corrosion 0.003
Eye Irritation 0.0 Respiratory Toxicity 0.34


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -0.034 IGC50 1.926
LC50FM 2.676 LC50DM 4.069


Tox21 Pathway

Property Value Property Value
NR-AR 0.495 NR-AR-LBD 0.262
NR-AhR 0.943 NR-Aromatase 0.032
NR-ER 0.443 NR-ER-LBD 0.289
NR-PPAR-gamma 0.529 SR-ARE 0.735
SR-ATAD5 0.651 SR-HSE 0.075
SR-MMP 0.689 SR-p53 0.131


Similar covalent inhibitors

CI005187

Similarity Score: 0.54



Similar covalent drugs

No similar covalent drugs found for this compound.