Compound information

Natural Products
ZC638398
Molecular Formula
C13H17NO4
Molecular Weight
251.115758024 g/mol
Structure
IUPAC Name
ethyl (2S)-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-/m0/s1
InChI Key
LPVIAWIIPLTGFK-JTQLQIEISA-N
SMILES
CCOC(=O)[C@H](C)NC(=O)OCc1ccccc1
Source
ZINC000001613215

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 2.217
LogS -2.411 LogD 2.215


Absorption

Property Value Property Value
Pgp inhibitor 0.006 Pgp substrate 0.003
HIA 0.964 F20 % 0.988
F30 % 0.838 Caco-2 -4.727
MDCK -4.536


Distribution

Property Value Property Value
BBB Penetration 0.089 PPB 74.491
VD 0.532 Fu 0.567


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.945 CYP1A2 substrate 0.677
CYP2A6 substrate 0.447 CYP2B6 substrate 0.596
CYP2C19 inhibitor 0.816 CYP2C19 substrate 0.926
CYP2C8 substrate 0.741 CYP2C9 inhibitor 0.098
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.054
CYP2D6 substrate 0.711 CYP2E1 substrate 0.294
CYP3A4 inhibitor 0.02 CYP3A4 substrate 0.915


Excretion

Property Value Property Value
T1/2 0.765 CL 5.588


Toxicity

Property Value Property Value
hERG Blockers 0.067 Hepatotoxicity 0.487
Mutagenicity 0.025 Rat Oral Acute Toxicity 0.005
FDAMDD 0.107 Skin Sensitization 0.005
Carcinogenicity 0.004 Eye Corrosion 0.004
Eye Irritation 0.186 Respiratory Toxicity 0.012


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.669 IGC50 2.965
LC50FM 3.904 LC50DM 5.087


Tox21 Pathway

Property Value Property Value
NR-AR 0.112 NR-AR-LBD 0.197
NR-AhR 0.003 NR-Aromatase 0.04
NR-ER 0.222 NR-ER-LBD 0.329
NR-PPAR-gamma 0.164 SR-ARE 0.039
SR-ATAD5 0.388 SR-HSE 0.092
SR-MMP 0.005 SR-p53 0.014


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.