Compound information

Natural Products
ZC770715
Molecular Formula
C12H19N3O2
Molecular Weight
237.147726848 g/mol
Structure
IUPAC Name
tert-butyl (3S)-3-pyrazol-1-ylpyrrolidine-1-carboxylate
InChI
InChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)14-8-5-10(9-14)15-7-4-6-13-15/h4,6-7,10H,5,8-9H2,1-3H3/t10-/m0/s1
InChI Key
LZSHUYYAHVGCGT-JTQLQIEISA-N
SMILES
CC(C)(C)OC(=O)N1CC[C@H](n2cccn2)C1
Source
ZINC000079066179

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 17 Ring Count 2
Heteroatom Count 5 Rotatable Bond Count 1
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 47.36 Å2 LogP 1.495
LogS -0.855 LogD 2.188


Absorption

Property Value Property Value
Pgp inhibitor 0.844 Pgp substrate 0.07
HIA 0.963 F20 % 0.995
F30 % 0.959 Caco-2 -4.599
MDCK -4.94


Distribution

Property Value Property Value
BBB Penetration 0.996 PPB 52.016
VD 1.062 Fu 0.273


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.046 CYP1A2 substrate 0.345
CYP2A6 substrate 0.744 CYP2B6 substrate 0.63
CYP2C19 inhibitor 0.249 CYP2C19 substrate 0.861
CYP2C8 substrate 0.519 CYP2C9 inhibitor 0.065
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.002
CYP2D6 substrate 0.966 CYP2E1 substrate 0.832
CYP3A4 inhibitor 0.019 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.646 CL 8.215


Toxicity

Property Value Property Value
hERG Blockers 0.019 Hepatotoxicity 0.988
Mutagenicity 0.007 Rat Oral Acute Toxicity 0.563
FDAMDD 0.515 Skin Sensitization 0.001
Carcinogenicity 0.91 Eye Corrosion 0.079
Eye Irritation 0.316 Respiratory Toxicity 0.682


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.593 IGC50 1.901
LC50FM 2.802 LC50DM 1.908


Tox21 Pathway

Property Value Property Value
NR-AR 0.315 NR-AR-LBD 0.213
NR-AhR 0.13 NR-Aromatase 0.055
NR-ER 0.211 NR-ER-LBD 0.306
NR-PPAR-gamma 0.131 SR-ARE 0.088
SR-ATAD5 0.307 SR-HSE 0.069
SR-MMP 0.009 SR-p53 0.013


Similar covalent inhibitors

CI003461

Similarity Score: 0.53



Similar covalent drugs

No similar covalent drugs found for this compound.