Compound information

Natural Products
ZC650126
Molecular Formula
C14H20N2O3
Molecular Weight
264.1473925 g/mol
Structure
IUPAC Name
benzyl N-[(1S,2R)-1-carbamoyl-2-methyl-butyl]carbamate
InChI
InChI=1S/C14H20N2O3/c1-3-10(2)12(13(15)17)16-14(18)19-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H2,15,17)(H,16,18)/t10-,12+/m1/s1
InChI Key
PDGQPWKDTCRXMR-PWSUYJOCSA-N
SMILES
CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(N)=O
Source
ZINC000034319259

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 2.052
LogS -2.913 LogD 2.317


Absorption

Property Value Property Value
Pgp inhibitor 0.009 Pgp substrate 0.005
HIA 0.966 F20 % 0.994
F30 % 0.9 Caco-2 -4.774
MDCK -4.556


Distribution

Property Value Property Value
BBB Penetration 0.861 PPB 64.051
VD 0.538 Fu 0.579


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.019 CYP1A2 substrate 0.746
CYP2A6 substrate 0.598 CYP2B6 substrate 0.606
CYP2C19 inhibitor 0.163 CYP2C19 substrate 0.918
CYP2C8 substrate 0.826 CYP2C9 inhibitor 0.098
CYP2C9 substrate 0.997 CYP2D6 inhibitor 0.014
CYP2D6 substrate 0.872 CYP2E1 substrate 0.487
CYP3A4 inhibitor 0.009 CYP3A4 substrate 0.987


Excretion

Property Value Property Value
T1/2 0.551 CL 8.134


Toxicity

Property Value Property Value
hERG Blockers 0.002 Hepatotoxicity 0.59
Mutagenicity 0.059 Rat Oral Acute Toxicity 0.029
FDAMDD 0.073 Skin Sensitization 0.0
Carcinogenicity 0.037 Eye Corrosion 0.004
Eye Irritation 0.295 Respiratory Toxicity 0.003


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.24 IGC50 2.666
LC50FM 3.404 LC50DM 4.857


Tox21 Pathway

Property Value Property Value
NR-AR 0.12 NR-AR-LBD 0.224
NR-AhR 0.004 NR-Aromatase 0.051
NR-ER 0.276 NR-ER-LBD 0.333
NR-PPAR-gamma 0.19 SR-ARE 0.035
SR-ATAD5 0.289 SR-HSE 0.098
SR-MMP 0.008 SR-p53 0.017


Similar covalent inhibitors

CI002992

Similarity Score: 0.52

CI002986

Similarity Score: 0.51

CI002993

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.