Compound information

Natural Products
ZC626827
Molecular Formula
C15H20N2O3
Molecular Weight
276.1473925 g/mol
Structure
IUPAC Name
benzyl (2R)-2-(ethylcarbamoyl)pyrrolidine-1-carboxylate
InChI
InChI=1S/C15H20N2O3/c1-2-16-14(18)13-9-6-10-17(13)15(19)20-11-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,16,18)/t13-/m1/s1
InChI Key
ZLWMCCBMPOWJAY-CYBMUJFWSA-N
SMILES
CCNC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1
Source
ZINC000000052040

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 20 Ring Count 2
Heteroatom Count 5 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 58.64 Å2 LogP 1.953
LogS -2.325 LogD 2.167


Absorption

Property Value Property Value
Pgp inhibitor 0.064 Pgp substrate 0.014
HIA 0.968 F20 % 0.972
F30 % 0.388 Caco-2 -4.483
MDCK -4.622


Distribution

Property Value Property Value
BBB Penetration 0.835 PPB 56.677
VD 1.108 Fu 0.288


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.534 CYP1A2 substrate 0.698
CYP2A6 substrate 0.627 CYP2B6 substrate 0.653
CYP2C19 inhibitor 0.701 CYP2C19 substrate 0.741
CYP2C8 substrate 0.641 CYP2C9 inhibitor 0.095
CYP2C9 substrate 0.999 CYP2D6 inhibitor 0.003
CYP2D6 substrate 0.697 CYP2E1 substrate 0.471
CYP3A4 inhibitor 0.091 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.762 CL 6.062


Toxicity

Property Value Property Value
hERG Blockers 0.007 Hepatotoxicity 0.595
Mutagenicity 0.012 Rat Oral Acute Toxicity 0.091
FDAMDD 0.198 Skin Sensitization 0.022
Carcinogenicity 0.03 Eye Corrosion 0.001
Eye Irritation 0.109 Respiratory Toxicity 0.013


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -0.354 IGC50 2.603
LC50FM 2.728 LC50DM 3.769


Tox21 Pathway

Property Value Property Value
NR-AR 0.295 NR-AR-LBD 0.228
NR-AhR 0.003 NR-Aromatase 0.023
NR-ER 0.249 NR-ER-LBD 0.338
NR-PPAR-gamma 0.161 SR-ARE 0.039
SR-ATAD5 0.274 SR-HSE 0.089
SR-MMP 0.008 SR-p53 0.02


Similar covalent inhibitors

CI001672

Similarity Score: 0.64

CI000073

Similarity Score: 0.62

CI001055

Similarity Score: 0.59

CI001676

Similarity Score: 0.54

CI008156

Similarity Score: 0.53

CI000827

Similarity Score: 0.52

CI001678

Similarity Score: 0.52

CI001679

Similarity Score: 0.52

CI000824

Similarity Score: 0.51

CI001673

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.