Compound information

Natural Products
ZC847196
Molecular Formula
C16H21NO3
Molecular Weight
275.152143532 g/mol
Structure
IUPAC Name
ethyl (4S)-1-benzyl-5-oxo-azepane-4-carboxylate
InChI
InChI=1S/C16H21NO3/c1-2-20-16(19)14-8-10-17(11-9-15(14)18)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/t14-/m0/s1
InChI Key
YYCFGTMTPVIMLW-AWEZNQCLSA-N
SMILES
CCOC(=O)[C@H]1CCN(Cc2ccccc2)CCC1=O
Source
ZINC000090470852

Warheads

Carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 20 Ring Count 2
Heteroatom Count 4 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 46.61 Å2 LogP 1.748
LogS -1.804 LogD 1.232


Absorption

Property Value Property Value
Pgp inhibitor 0.041 Pgp substrate 0.006
HIA 0.966 F20 % 0.993
F30 % 0.876 Caco-2 -4.544
MDCK -4.47


Distribution

Property Value Property Value
BBB Penetration 0.862 PPB 48.451
VD 2.91 Fu 0.248


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.001 CYP1A2 substrate 0.54
CYP2A6 substrate 0.661 CYP2B6 substrate 0.839
CYP2C19 inhibitor 0.208 CYP2C19 substrate 0.944
CYP2C8 substrate 0.692 CYP2C9 inhibitor 0.023
CYP2C9 substrate 0.922 CYP2D6 inhibitor 0.035
CYP2D6 substrate 0.905 CYP2E1 substrate 0.24
CYP3A4 inhibitor 0.019 CYP3A4 substrate 0.93


Excretion

Property Value Property Value
T1/2 0.789 CL 13.917


Toxicity

Property Value Property Value
hERG Blockers 0.982 Hepatotoxicity 0.165
Mutagenicity 0.18 Rat Oral Acute Toxicity 0.354
FDAMDD 0.846 Skin Sensitization 0.009
Carcinogenicity 0.006 Eye Corrosion 0.001
Eye Irritation 0.46 Respiratory Toxicity 0.855


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -0.131 IGC50 2.662
LC50FM 3.471 LC50DM 2.646


Tox21 Pathway

Property Value Property Value
NR-AR 0.223 NR-AR-LBD 0.454
NR-AhR 0.004 NR-Aromatase 0.029
NR-ER 0.318 NR-ER-LBD 0.409
NR-PPAR-gamma 0.154 SR-ARE 0.036
SR-ATAD5 0.417 SR-HSE 0.07
SR-MMP 0.008 SR-p53 0.015


Similar covalent inhibitors

CI000099

Similarity Score: 0.80



Similar covalent drugs

No similar covalent drugs found for this compound.