Compound information

Natural Products
ZC2095109
Molecular Formula
C16H17NO2
Molecular Weight
255.125928784 g/mol
Structure
IUPAC Name
benzyl N-[(1S)-1-phenylethyl]carbamate
InChI
InChI=1S/C16H17NO2/c1-13(15-10-6-3-7-11-15)17-16(18)19-12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,17,18)/t13-/m0/s1
InChI Key
XFSAQXHAIMAZTD-ZDUSSCGKSA-N
SMILES
C[C@H](NC(=O)OCc1ccccc1)c1ccccc1
Source
ZINC000000478177

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 19 Ring Count 2
Heteroatom Count 3 Rotatable Bond Count 4
Hydrogen Bond Acceptor Count 2 Hydrogen Bond Donor Count 1
Topological Polar Surface Area 38.33 Å2 LogP 3.442
LogS -4.0 LogD 3.438


Absorption

Property Value Property Value
Pgp inhibitor 0.027 Pgp substrate 0.031
HIA 0.965 F20 % 0.993
F30 % 0.637 Caco-2 -4.48
MDCK -4.545


Distribution

Property Value Property Value
BBB Penetration 0.209 PPB 95.512
VD 0.548 Fu 1.244


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.997 CYP1A2 substrate 0.826
CYP2A6 substrate 0.728 CYP2B6 substrate 0.727
CYP2C19 inhibitor 0.851 CYP2C19 substrate 0.939
CYP2C8 substrate 0.838 CYP2C9 inhibitor 0.35
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.877
CYP2D6 substrate 0.983 CYP2E1 substrate 0.284
CYP3A4 inhibitor 0.308 CYP3A4 substrate 0.993


Excretion

Property Value Property Value
T1/2 0.476 CL 6.163


Toxicity

Property Value Property Value
hERG Blockers 0.119 Hepatotoxicity 0.975
Mutagenicity 0.529 Rat Oral Acute Toxicity 0.065
FDAMDD 0.77 Skin Sensitization 0.068
Carcinogenicity 0.274 Eye Corrosion 0.006
Eye Irritation 0.044 Respiratory Toxicity 0.102


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.901 IGC50 3.879
LC50FM 3.855 LC50DM 6.673


Tox21 Pathway

Property Value Property Value
NR-AR 0.12 NR-AR-LBD 0.167
NR-AhR 0.004 NR-Aromatase 0.036
NR-ER 0.397 NR-ER-LBD 0.313
NR-PPAR-gamma 0.26 SR-ARE 0.038
SR-ATAD5 0.439 SR-HSE 0.12
SR-MMP 0.021 SR-p53 0.011


Similar covalent inhibitors

CI002986

Similarity Score: 0.58

CI003004

Similarity Score: 0.56

CI002988

Similarity Score: 0.55

CI000089

Similarity Score: 0.53

CI003007

Similarity Score: 0.53

CI003014

Similarity Score: 0.53

CI000667

Similarity Score: 0.52

CI002987

Similarity Score: 0.52

CI002992

Similarity Score: 0.52

CI002997

Similarity Score: 0.52

CI000102

Similarity Score: 0.51

CI003010

Similarity Score: 0.51

CI003021

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.