Compound information

Natural Products
ZC470249
Molecular Formula
C13H20N4O3
Molecular Weight
280.1535405 g/mol
Structure
IUPAC Name
tert-butyl 4-(pyrazole-1-carbonyl)piperazine-1-carboxylate
InChI
InChI=1S/C13H20N4O3/c1-13(2,3)20-12(19)16-9-7-15(8-10-16)11(18)17-6-4-5-14-17/h4-6H,7-10H2,1-3H3
InChI Key
PTANHFGPGVCEMD-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(C(=O)n2cccn2)CC1
Source
ZINC000299833529

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 20 Ring Count 2
Heteroatom Count 7 Rotatable Bond Count 0
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 67.67 Å2 LogP 1.552
LogS -1.26 LogD 1.612


Absorption

Property Value Property Value
Pgp inhibitor 0.357 Pgp substrate 0.076
HIA 0.959 F20 % 0.034
F30 % 0.371 Caco-2 -4.394
MDCK -4.867


Distribution

Property Value Property Value
BBB Penetration 0.592 PPB 52.214
VD 0.912 Fu 0.345


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.006 CYP1A2 substrate 0.465
CYP2A6 substrate 0.562 CYP2B6 substrate 0.588
CYP2C19 inhibitor 0.284 CYP2C19 substrate 0.663
CYP2C8 substrate 0.499 CYP2C9 inhibitor 0.02
CYP2C9 substrate 0.95 CYP2D6 inhibitor 0.016
CYP2D6 substrate 0.719 CYP2E1 substrate 0.855
CYP3A4 inhibitor 0.002 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.893 CL 5.187


Toxicity

Property Value Property Value
hERG Blockers 0.009 Hepatotoxicity 0.972
Mutagenicity 0.109 Rat Oral Acute Toxicity 0.775
FDAMDD 0.115 Skin Sensitization 0.005
Carcinogenicity 0.96 Eye Corrosion 0.004
Eye Irritation 0.067 Respiratory Toxicity 0.009


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.574 IGC50 1.586
LC50FM 2.098 LC50DM 0.374


Tox21 Pathway

Property Value Property Value
NR-AR 0.409 NR-AR-LBD 0.247
NR-AhR 0.075 NR-Aromatase 0.021
NR-ER 0.237 NR-ER-LBD 0.361
NR-PPAR-gamma 0.123 SR-ARE 0.408
SR-ATAD5 0.274 SR-HSE 0.209
SR-MMP 0.007 SR-p53 0.015


Similar covalent inhibitors

CI003461

Similarity Score: 1.00

CI003462

Similarity Score: 0.59

CI003458

Similarity Score: 0.58

CI003463

Similarity Score: 0.54



Similar covalent drugs

No similar covalent drugs found for this compound.