Compound information

Natural Products
ZC924375
Molecular Formula
C17H24N2O3S
Molecular Weight
336.150763628 g/mol
Structure
IUPAC Name
cyclopropyl-[4-(4-isopropylphenyl)sulfonylpiperazin-1-yl]methanone
InChI
InChI=1S/C17H24N2O3S/c1-13(2)14-5-7-16(8-6-14)23(21,22)19-11-9-18(10-12-19)17(20)15-3-4-15/h5-8,13,15H,3-4,9-12H2,1-2H3
InChI Key
CNAAGPCCSRLYAY-UHFFFAOYSA-N
SMILES
CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3)CC2)cc1
Source
ZINC000012383060

Warheads

Cyclopropane


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 23 Ring Count 3
Heteroatom Count 6 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 57.69 Å2 LogP 2.36
LogS -3.512 LogD 2.676


Absorption

Property Value Property Value
Pgp inhibitor 0.028 Pgp substrate 0.985
HIA 0.967 F20 % 0.994
F30 % 0.913 Caco-2 -4.419
MDCK -4.818


Distribution

Property Value Property Value
BBB Penetration 0.64 PPB 94.157
VD 0.506 Fu 0.764


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.013 CYP1A2 substrate 0.387
CYP2A6 substrate 0.44 CYP2B6 substrate 0.649
CYP2C19 inhibitor 0.647 CYP2C19 substrate 0.718
CYP2C8 substrate 0.575 CYP2C9 inhibitor 0.251
CYP2C9 substrate 0.999 CYP2D6 inhibitor 0.064
CYP2D6 substrate 0.591 CYP2E1 substrate 0.245
CYP3A4 inhibitor 0.239 CYP3A4 substrate 0.994


Excretion

Property Value Property Value
T1/2 0.127 CL 6.176


Toxicity

Property Value Property Value
hERG Blockers 0.851 Hepatotoxicity 0.631
Mutagenicity 0.004 Rat Oral Acute Toxicity 0.192
FDAMDD 0.389 Skin Sensitization 0.0
Carcinogenicity 0.902 Eye Corrosion 0.006
Eye Irritation 0.018 Respiratory Toxicity 0.043


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.517 IGC50 3.14
LC50FM -2.182 LC50DM 3.579


Tox21 Pathway

Property Value Property Value
NR-AR 0.207 NR-AR-LBD 0.29
NR-AhR 0.042 NR-Aromatase 0.545
NR-ER 0.263 NR-ER-LBD 0.362
NR-PPAR-gamma 0.153 SR-ARE 0.631
SR-ATAD5 0.311 SR-HSE 0.094
SR-MMP 0.015 SR-p53 0.031


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.