Compound information

Natural Products
ZC842254
Molecular Formula
C13H17NO4
Molecular Weight
251.115758024 g/mol
Structure
IUPAC Name
(2S)-2-(benzyloxycarbonylamino)pentanoic acid
InChI
InChI=1S/C13H17NO4/c1-2-6-11(12(15)16)14-13(17)18-9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1
InChI Key
NSJDRLWFFAWSFP-NSHDSACASA-N
SMILES
CCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
Source
ZINC000001638000

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 18 Ring Count 1
Heteroatom Count 5 Rotatable Bond Count 6
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 75.63 Å2 LogP 2.399
LogS -3.033 LogD 1.302


Absorption

Property Value Property Value
Pgp inhibitor 0.0 Pgp substrate 0.002
HIA 0.891 F20 % 0.991
F30 % 0.76 Caco-2 -5.19
MDCK -4.761


Distribution

Property Value Property Value
BBB Penetration 0.909 PPB 80.249
VD 0.428 Fu 0.613


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.006 CYP1A2 substrate 0.704
CYP2A6 substrate 0.433 CYP2B6 substrate 0.493
CYP2C19 inhibitor 0.096 CYP2C19 substrate 0.864
CYP2C8 substrate 0.747 CYP2C9 inhibitor 0.081
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.038
CYP2D6 substrate 0.472 CYP2E1 substrate 0.3
CYP3A4 inhibitor 0.017 CYP3A4 substrate 0.869


Excretion

Property Value Property Value
T1/2 0.818 CL 2.519


Toxicity

Property Value Property Value
hERG Blockers 0.001 Hepatotoxicity 0.732
Mutagenicity 0.009 Rat Oral Acute Toxicity 0.026
FDAMDD 0.04 Skin Sensitization 0.0
Carcinogenicity 0.01 Eye Corrosion 0.008
Eye Irritation 0.267 Respiratory Toxicity 0.003


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.344 IGC50 2.035
LC50FM 3.494 LC50DM 4.427


Tox21 Pathway

Property Value Property Value
NR-AR 0.254 NR-AR-LBD 0.263
NR-AhR 0.003 NR-Aromatase 0.044
NR-ER 0.308 NR-ER-LBD 0.314
NR-PPAR-gamma 0.53 SR-ARE 0.03
SR-ATAD5 0.324 SR-HSE 0.084
SR-MMP 0.009 SR-p53 0.021


Similar covalent inhibitors

CI003032

Similarity Score: 0.60

CI003307

Similarity Score: 0.59

CI006844

Similarity Score: 0.55

CI000667

Similarity Score: 0.55

CI003034

Similarity Score: 0.55

CI003037

Similarity Score: 0.55

CI003038

Similarity Score: 0.55

CI002591

Similarity Score: 0.54

CI003036

Similarity Score: 0.54

CI003040

Similarity Score: 0.54

CI004288

Similarity Score: 0.52

CI004314

Similarity Score: 0.52

CI002592

Similarity Score: 0.52

CI002992

Similarity Score: 0.52

CI003033

Similarity Score: 0.52

CI003039

Similarity Score: 0.52

CI000102

Similarity Score: 0.51

CI001889

Similarity Score: 0.51

CI002593

Similarity Score: 0.51

CI002768

Similarity Score: 0.51

CI002986

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.