Compound information

Natural Products
ZC1775309
Molecular Formula
C20H24N2O3
Molecular Weight
340.178692628 g/mol
Structure
IUPAC Name
benzyl N-[(1S)-2-[(4-ethylphenyl)methylamino]-1-methyl-2-oxo-ethyl]carbamate
InChI
InChI=1S/C20H24N2O3/c1-3-16-9-11-17(12-10-16)13-21-19(23)15(2)22-20(24)25-14-18-7-5-4-6-8-18/h4-12,15H,3,13-14H2,1-2H3,(H,21,23)(H,22,24)/t15-/m0/s1
InChI Key
MPFDAMREHVBRML-HNNXBMFYSA-N
SMILES
CCc1ccc(CNC(=O)[C@H](C)NC(=O)OCc2ccccc2)cc1
Source
ZINC000252538063

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 25 Ring Count 2
Heteroatom Count 5 Rotatable Bond Count 7
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 67.43 Å2 LogP 3.483
LogS -4.639 LogD 3.723


Absorption

Property Value Property Value
Pgp inhibitor 0.275 Pgp substrate 0.101
HIA 0.962 F20 % 0.989
F30 % 0.639 Caco-2 -4.592
MDCK -4.745


Distribution

Property Value Property Value
BBB Penetration 0.035 PPB 98.923
VD 0.432 Fu 1.498


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.986 CYP1A2 substrate 0.79
CYP2A6 substrate 0.439 CYP2B6 substrate 0.652
CYP2C19 inhibitor 0.917 CYP2C19 substrate 0.915
CYP2C8 substrate 0.875 CYP2C9 inhibitor 0.433
CYP2C9 substrate 0.958 CYP2D6 inhibitor 0.334
CYP2D6 substrate 0.808 CYP2E1 substrate 0.204
CYP3A4 inhibitor 0.227 CYP3A4 substrate 0.983


Excretion

Property Value Property Value
T1/2 0.489 CL 7.467


Toxicity

Property Value Property Value
hERG Blockers 0.008 Hepatotoxicity 0.985
Mutagenicity 0.685 Rat Oral Acute Toxicity 0.05
FDAMDD 0.45 Skin Sensitization 0.007
Carcinogenicity 0.065 Eye Corrosion 0.003
Eye Irritation 0.001 Respiratory Toxicity 0.005


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.322 IGC50 4.194
LC50FM 3.913 LC50DM 5.86


Tox21 Pathway

Property Value Property Value
NR-AR 0.103 NR-AR-LBD 0.178
NR-AhR 0.006 NR-Aromatase 0.027
NR-ER 0.25 NR-ER-LBD 0.305
NR-PPAR-gamma 0.202 SR-ARE 0.223
SR-ATAD5 0.403 SR-HSE 0.131
SR-MMP 0.013 SR-p53 0.015


Similar covalent inhibitors

CI002987

Similarity Score: 0.58

CI003006

Similarity Score: 0.56

CI002996

Similarity Score: 0.54

CI003020

Similarity Score: 0.54

CI003034

Similarity Score: 0.52



Similar covalent drugs

No similar covalent drugs found for this compound.