Compound information

Natural Products
NACP90786
Molecular Formula
C13H17NO4
Molecular Weight
251.115758024 g/mol
Structure
IUPAC Name
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)
InChI Key
NSJDRLWFFAWSFP-UHFFFAOYSA-N
SMILES
O=C(OCC=1C=CC=CC1)NC(C(=O)O)CCC
CAS
21691-43-0
SuperClass
Benzenoids
Class
Benzene and substituted derivatives
SubClass
Benzyloxycarbonyls
Source
CNP0065170

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 2.301
LogS -2.909 LogD 1.274


Absorption

Property Value Property Value
Pgp inhibitor 0.012 Pgp substrate 0.004
HIA 0.894 F20 % 0.993
F30 % 0.527 Caco-2 -5.025
MDCK -4.749


Distribution

Property Value Property Value
BBB Penetration 0.982 PPB 82.943
VD 0.364 Fu 0.526


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.005 CYP1A2 substrate 0.525
CYP2A6 substrate 0.422 CYP2B6 substrate 0.462
CYP2C19 inhibitor 0.02 CYP2C19 substrate 0.469
CYP2C8 substrate 0.548 CYP2C9 inhibitor 0.047
CYP2C9 substrate 0.501 CYP2D6 inhibitor 0.019
CYP2D6 substrate 0.122 CYP2E1 substrate 0.266
CYP3A4 inhibitor 0.026 CYP3A4 substrate 0.213


Excretion

Property Value Property Value
T1/2 0.853 CL 1.641


Toxicity

Property Value Property Value
hERG Blockers 0.003 Hepatotoxicity 0.436
Mutagenicity 0.007 Rat Oral Acute Toxicity 0.02
FDAMDD 0.028 Skin Sensitization 0.0
Carcinogenicity 0.005 Eye Corrosion 0.002
Eye Irritation 0.014 Respiratory Toxicity 0.006


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -0.009 IGC50 2.448
LC50FM 3.631 LC50DM 4.363


Tox21 Pathway

Property Value Property Value
NR-AR 0.187 NR-AR-LBD 0.235
NR-AhR 0.003 NR-Aromatase 0.047
NR-ER 0.246 NR-ER-LBD 0.312
NR-PPAR-gamma 0.503 SR-ARE 0.034
SR-ATAD5 0.317 SR-HSE 0.096
SR-MMP 0.01 SR-p53 0.018


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Similar covalent drugs

No similar covalent drugs found for this compound.