Compound information

Natural Products
ZC620932
Molecular Formula
C15H22N2O4
Molecular Weight
294.157957184 g/mol
Structure
IUPAC Name
benzyl N-[(1S)-1-(methoxymethylcarbamoyl)butyl]carbamate
InChI
InChI=1S/C15H22N2O4/c1-3-7-13(14(18)16-11-20-2)17-15(19)21-10-12-8-5-4-6-9-12/h4-6,8-9,13H,3,7,10-11H2,1-2H3,(H,16,18)(H,17,19)/t13-/m0/s1
InChI Key
PZCDOTYJJIBHHJ-ZDUSSCGKSA-N
SMILES
CCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCOC
Source
ZINC000398635841

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 21 Ring Count 1
Heteroatom Count 6 Rotatable Bond Count 8
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 76.66 Å2 LogP 1.807
LogS -2.326 LogD 2.543


Absorption

Property Value Property Value
Pgp inhibitor 0.045 Pgp substrate 0.013
HIA 0.964 F20 % 0.994
F30 % 0.034 Caco-2 -4.641
MDCK -4.681


Distribution

Property Value Property Value
BBB Penetration 0.828 PPB 70.741
VD 0.871 Fu 0.721


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.023 CYP1A2 substrate 0.779
CYP2A6 substrate 0.628 CYP2B6 substrate 0.667
CYP2C19 inhibitor 0.334 CYP2C19 substrate 0.917
CYP2C8 substrate 0.781 CYP2C9 inhibitor 0.318
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.005
CYP2D6 substrate 0.972 CYP2E1 substrate 0.471
CYP3A4 inhibitor 0.084 CYP3A4 substrate 0.995


Excretion

Property Value Property Value
T1/2 0.761 CL 6.906


Toxicity

Property Value Property Value
hERG Blockers 0.006 Hepatotoxicity 0.565
Mutagenicity 0.061 Rat Oral Acute Toxicity 0.014
FDAMDD 0.123 Skin Sensitization 0.001
Carcinogenicity 0.029 Eye Corrosion 0.005
Eye Irritation 0.038 Respiratory Toxicity 0.006


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -0.154 IGC50 2.488
LC50FM 3.425 LC50DM 5.077


Tox21 Pathway

Property Value Property Value
NR-AR 0.075 NR-AR-LBD 0.194
NR-AhR 0.002 NR-Aromatase 0.031
NR-ER 0.189 NR-ER-LBD 0.318
NR-PPAR-gamma 0.206 SR-ARE 0.045
SR-ATAD5 0.385 SR-HSE 0.133
SR-MMP 0.027 SR-p53 0.017


Similar covalent inhibitors

CI000667

Similarity Score: 0.57

CI002594

Similarity Score: 0.55

CI004314

Similarity Score: 0.54

CI001455

Similarity Score: 0.53

CI001889

Similarity Score: 0.53

CI002595

Similarity Score: 0.53

CI004238

Similarity Score: 0.52

CI004297

Similarity Score: 0.52

CI002596

Similarity Score: 0.52

CI003032

Similarity Score: 0.52

CI003868

Similarity Score: 0.52

CI004288

Similarity Score: 0.51

CI006844

Similarity Score: 0.51

CI003038

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.