Compound information

Natural Products
ZC1437358
Molecular Formula
C15H21ClN2O4S
Molecular Weight
360.091055832 g/mol
Structure
IUPAC Name
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
InChI
InChI=1S/C15H21ClN2O4S/c1-15(2,3)22-14(19)17-8-10-18(11-9-17)23(20,21)13-6-4-12(16)5-7-13/h4-7H,8-11H2,1-3H3
InChI Key
XVOBINBTLCYECZ-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
Source
ZINC000001048483

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 23 Ring Count 2
Heteroatom Count 8 Rotatable Bond Count 2
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 66.92 Å2 LogP 3.007
LogS -4.061 LogD 3.672


Absorption

Property Value Property Value
Pgp inhibitor 0.056 Pgp substrate 0.013
HIA 0.969 F20 % 0.992
F30 % 0.959 Caco-2 -4.413
MDCK -4.754


Distribution

Property Value Property Value
BBB Penetration 0.926 PPB 95.757
VD 2.236 Fu 0.911


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.051 CYP1A2 substrate 0.497
CYP2A6 substrate 0.664 CYP2B6 substrate 0.681
CYP2C19 inhibitor 0.955 CYP2C19 substrate 0.844
CYP2C8 substrate 0.685 CYP2C9 inhibitor 0.682
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.167
CYP2D6 substrate 0.886 CYP2E1 substrate 0.903
CYP3A4 inhibitor 0.243 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.292 CL 6.905


Toxicity

Property Value Property Value
hERG Blockers 0.688 Hepatotoxicity 0.997
Mutagenicity 0.109 Rat Oral Acute Toxicity 0.268
FDAMDD 0.025 Skin Sensitization 0.0
Carcinogenicity 0.924 Eye Corrosion 0.017
Eye Irritation 0.017 Respiratory Toxicity 0.254


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.704 IGC50 3.376
LC50FM 2.736 LC50DM 3.304


Tox21 Pathway

Property Value Property Value
NR-AR 0.17 NR-AR-LBD 0.291
NR-AhR 0.025 NR-Aromatase 0.538
NR-ER 0.242 NR-ER-LBD 0.401
NR-PPAR-gamma 0.124 SR-ARE 0.784
SR-ATAD5 0.387 SR-HSE 0.086
SR-MMP 0.026 SR-p53 0.026


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CI001105

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CI001177

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Similar covalent drugs

No similar covalent drugs found for this compound.