Compound information

Natural Products
ZC927393
Molecular Formula
C16H24N2O4S
Molecular Weight
340.145678248 g/mol
Structure
IUPAC Name
methyl 4-(4-tert-butylphenyl)sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C16H24N2O4S/c1-16(2,3)13-5-7-14(8-6-13)23(20,21)18-11-9-17(10-12-18)15(19)22-4/h5-8H,9-12H2,1-4H3
InChI Key
QEYVFCBUJMPIGH-UHFFFAOYSA-N
SMILES
COC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
Source
ZINC000012381746

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 23 Ring Count 2
Heteroatom Count 7 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 66.92 Å2 LogP 2.893
LogS -3.591 LogD 3.043


Absorption

Property Value Property Value
Pgp inhibitor 0.078 Pgp substrate 0.984
HIA 0.959 F20 % 0.832
F30 % 0.893 Caco-2 -4.456
MDCK -4.88


Distribution

Property Value Property Value
BBB Penetration 0.266 PPB 96.541
VD 1.489 Fu 0.542


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.121 CYP1A2 substrate 0.339
CYP2A6 substrate 0.485 CYP2B6 substrate 0.615
CYP2C19 inhibitor 0.882 CYP2C19 substrate 0.636
CYP2C8 substrate 0.547 CYP2C9 inhibitor 0.385
CYP2C9 substrate 0.99 CYP2D6 inhibitor 0.08
CYP2D6 substrate 0.446 CYP2E1 substrate 0.362
CYP3A4 inhibitor 0.1 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.293 CL 6.685


Toxicity

Property Value Property Value
hERG Blockers 0.675 Hepatotoxicity 0.926
Mutagenicity 0.18 Rat Oral Acute Toxicity 0.292
FDAMDD 0.768 Skin Sensitization 0.001
Carcinogenicity 0.867 Eye Corrosion 0.022
Eye Irritation 0.074 Respiratory Toxicity 0.755


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.631 IGC50 3.23
LC50FM 2.528 LC50DM 4.116


Tox21 Pathway

Property Value Property Value
NR-AR 0.299 NR-AR-LBD 0.273
NR-AhR 0.025 NR-Aromatase 0.239
NR-ER 0.247 NR-ER-LBD 0.372
NR-PPAR-gamma 0.141 SR-ARE 0.615
SR-ATAD5 0.393 SR-HSE 0.072
SR-MMP 0.025 SR-p53 0.027


Similar covalent inhibitors

CI001170

Similarity Score: 0.60

CI000266

Similarity Score: 0.55

CI001193

Similarity Score: 0.55

CI001191

Similarity Score: 0.54

CI001111

Similarity Score: 0.53

CI001182

Similarity Score: 0.53

CI001181

Similarity Score: 0.52

CI001183

Similarity Score: 0.52

CI001184

Similarity Score: 0.52

CI001185

Similarity Score: 0.52

CI001188

Similarity Score: 0.51

CI001189

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.