Compound information

Natural Products
ZC630754
Molecular Formula
C13H17NO4
Molecular Weight
251.115758024 g/mol
Structure
IUPAC Name
ethyl (2R)-2-(benzyloxycarbonylamino)propanoate
InChI
InChI=1S/C13H17NO4/c1-3-17-12(15)10(2)14-13(16)18-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,14,16)/t10-/m1/s1
InChI Key
LPVIAWIIPLTGFK-SNVBAGLBSA-N
SMILES
CCOC(=O)[C@@H](C)NC(=O)OCc1ccccc1
Source
ZINC000005830666

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 18 Ring Count 1
Heteroatom Count 5 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 64.63 Å2 LogP 2.228
LogS -2.161 LogD 2.287


Absorption

Property Value Property Value
Pgp inhibitor 0.207 Pgp substrate 0.003
HIA 0.963 F20 % 0.972
F30 % 0.485 Caco-2 -4.567
MDCK -4.549


Distribution

Property Value Property Value
BBB Penetration 0.781 PPB 60.423
VD 0.493 Fu 0.522


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.972 CYP1A2 substrate 0.685
CYP2A6 substrate 0.419 CYP2B6 substrate 0.569
CYP2C19 inhibitor 0.933 CYP2C19 substrate 0.781
CYP2C8 substrate 0.697 CYP2C9 inhibitor 0.16
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.007
CYP2D6 substrate 0.27 CYP2E1 substrate 0.358
CYP3A4 inhibitor 0.009 CYP3A4 substrate 0.996


Excretion

Property Value Property Value
T1/2 0.81 CL 5.178


Toxicity

Property Value Property Value
hERG Blockers 0.095 Hepatotoxicity 0.21
Mutagenicity 0.063 Rat Oral Acute Toxicity 0.003
FDAMDD 0.065 Skin Sensitization 0.001
Carcinogenicity 0.003 Eye Corrosion 0.003
Eye Irritation 0.198 Respiratory Toxicity 0.009


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.421 IGC50 2.906
LC50FM 3.946 LC50DM 4.739


Tox21 Pathway

Property Value Property Value
NR-AR 0.139 NR-AR-LBD 0.218
NR-AhR 0.003 NR-Aromatase 0.033
NR-ER 0.218 NR-ER-LBD 0.328
NR-PPAR-gamma 0.167 SR-ARE 0.069
SR-ATAD5 0.314 SR-HSE 0.072
SR-MMP 0.005 SR-p53 0.015


Similar covalent inhibitors

CI002986

Similarity Score: 0.56

CI002987

Similarity Score: 0.53

CI002992

Similarity Score: 0.53

CI003004

Similarity Score: 0.53

CI002993

Similarity Score: 0.52

CI002994

Similarity Score: 0.52

CI004238

Similarity Score: 0.51

CI004297

Similarity Score: 0.51

CI003006

Similarity Score: 0.51

CI003014

Similarity Score: 0.51

CI003032

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.