Compound information

Natural Products
ZC1007437
Molecular Formula
C18H26N2O3S
Molecular Weight
350.166413692 g/mol
Structure
IUPAC Name
[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-cyclopropyl-methanone
InChI
InChI=1S/C18H26N2O3S/c1-18(2,3)15-6-8-16(9-7-15)24(22,23)20-12-10-19(11-13-20)17(21)14-4-5-14/h6-9,14H,4-5,10-13H2,1-3H3
InChI Key
PASJIOZLQLADMW-UHFFFAOYSA-N
SMILES
CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3)CC2)cc1
Source
ZINC000008088689

Warheads

Cyclopropane


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 24 Ring Count 3
Heteroatom Count 6 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 57.69 Å2 LogP 2.753
LogS -3.878 LogD 3.113


Absorption

Property Value Property Value
Pgp inhibitor 0.053 Pgp substrate 0.994
HIA 0.967 F20 % 0.994
F30 % 0.851 Caco-2 -4.449
MDCK -4.827


Distribution

Property Value Property Value
BBB Penetration 0.406 PPB 95.546
VD 0.82 Fu 0.859


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.01 CYP1A2 substrate 0.328
CYP2A6 substrate 0.423 CYP2B6 substrate 0.659
CYP2C19 inhibitor 0.81 CYP2C19 substrate 0.588
CYP2C8 substrate 0.497 CYP2C9 inhibitor 0.103
CYP2C9 substrate 0.985 CYP2D6 inhibitor 0.037
CYP2D6 substrate 0.368 CYP2E1 substrate 0.28
CYP3A4 inhibitor 0.191 CYP3A4 substrate 0.998


Excretion

Property Value Property Value
T1/2 0.076 CL 6.31


Toxicity

Property Value Property Value
hERG Blockers 0.885 Hepatotoxicity 0.897
Mutagenicity 0.039 Rat Oral Acute Toxicity 0.196
FDAMDD 0.85 Skin Sensitization 0.02
Carcinogenicity 0.89 Eye Corrosion 0.017
Eye Irritation 0.082 Respiratory Toxicity 0.343


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.378 IGC50 3.371
LC50FM -3.036 LC50DM 5.024


Tox21 Pathway

Property Value Property Value
NR-AR 0.174 NR-AR-LBD 0.287
NR-AhR 0.023 NR-Aromatase 0.686
NR-ER 0.244 NR-ER-LBD 0.381
NR-PPAR-gamma 0.177 SR-ARE 0.708
SR-ATAD5 0.384 SR-HSE 0.107
SR-MMP 0.022 SR-p53 0.035


Similar covalent inhibitors

CI001102

Similarity Score: 0.58

CI001103

Similarity Score: 0.53

CI001180

Similarity Score: 0.52

CI001175

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.