Compound information

Natural Products
ZC464291
Molecular Formula
C14H20N2O3
Molecular Weight
264.1473925 g/mol
Structure
IUPAC Name
benzyl N-[(1S)-1-carbamoyl-3-methyl-butyl]carbamate
InChI
InChI=1S/C14H20N2O3/c1-10(2)8-12(13(15)17)16-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H2,15,17)(H,16,18)/t12-/m0/s1
InChI Key
JZEYMGMOBIYUOV-LBPRGKRZSA-N
SMILES
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(N)=O
Source
ZINC000002571885

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 19 Ring Count 1
Heteroatom Count 5 Rotatable Bond Count 6
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 81.42 Å2 LogP 1.915
LogS -2.875 LogD 2.574


Absorption

Property Value Property Value
Pgp inhibitor 0.025 Pgp substrate 0.073
HIA 0.963 F20 % 0.994
F30 % 0.727 Caco-2 -4.924
MDCK -4.61


Distribution

Property Value Property Value
BBB Penetration 0.976 PPB 74.686
VD 0.564 Fu 0.859


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.042 CYP1A2 substrate 0.744
CYP2A6 substrate 0.461 CYP2B6 substrate 0.522
CYP2C19 inhibitor 0.39 CYP2C19 substrate 0.928
CYP2C8 substrate 0.789 CYP2C9 inhibitor 0.096
CYP2C9 substrate 0.999 CYP2D6 inhibitor 0.016
CYP2D6 substrate 0.414 CYP2E1 substrate 0.226
CYP3A4 inhibitor 0.01 CYP3A4 substrate 0.984


Excretion

Property Value Property Value
T1/2 0.662 CL 7.576


Toxicity

Property Value Property Value
hERG Blockers 0.003 Hepatotoxicity 0.929
Mutagenicity 0.213 Rat Oral Acute Toxicity 0.023
FDAMDD 0.054 Skin Sensitization 0.0
Carcinogenicity 0.229 Eye Corrosion 0.003
Eye Irritation 0.067 Respiratory Toxicity 0.003


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.056 IGC50 2.785
LC50FM 3.496 LC50DM 4.844


Tox21 Pathway

Property Value Property Value
NR-AR 0.097 NR-AR-LBD 0.206
NR-AhR 0.004 NR-Aromatase 0.054
NR-ER 0.238 NR-ER-LBD 0.292
NR-PPAR-gamma 0.262 SR-ARE 0.029
SR-ATAD5 0.352 SR-HSE 0.12
SR-MMP 0.009 SR-p53 0.015


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Similar covalent drugs

No similar covalent drugs found for this compound.