Compound information

Natural Products
ZC2090080
Molecular Formula
C16H17NO2
Molecular Weight
255.125928784 g/mol
Structure
IUPAC Name
benzyl N-[(1R)-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-/m1/s1
InChI Key
XFSAQXHAIMAZTD-CYBMUJFWSA-N
SMILES
C[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
Source
ZINC000000478178

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 3.324
LogS -3.706 LogD 3.544


Absorption

Property Value Property Value
Pgp inhibitor 0.051 Pgp substrate 0.014
HIA 0.964 F20 % 0.995
F30 % 0.573 Caco-2 -4.432
MDCK -4.566


Distribution

Property Value Property Value
BBB Penetration 0.38 PPB 92.409
VD 0.439 Fu 1.282


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.999 CYP1A2 substrate 0.81
CYP2A6 substrate 0.768 CYP2B6 substrate 0.717
CYP2C19 inhibitor 0.889 CYP2C19 substrate 0.861
CYP2C8 substrate 0.832 CYP2C9 inhibitor 0.926
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.826
CYP2D6 substrate 0.969 CYP2E1 substrate 0.643
CYP3A4 inhibitor 0.746 CYP3A4 substrate 0.997


Excretion

Property Value Property Value
T1/2 0.458 CL 4.948


Toxicity

Property Value Property Value
hERG Blockers 0.099 Hepatotoxicity 0.856
Mutagenicity 0.518 Rat Oral Acute Toxicity 0.051
FDAMDD 0.711 Skin Sensitization 0.06
Carcinogenicity 0.195 Eye Corrosion 0.004
Eye Irritation 0.076 Respiratory Toxicity 0.161


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.96 IGC50 3.904
LC50FM 3.875 LC50DM 6.008


Tox21 Pathway

Property Value Property Value
NR-AR 0.136 NR-AR-LBD 0.179
NR-AhR 0.003 NR-Aromatase 0.037
NR-ER 0.272 NR-ER-LBD 0.301
NR-PPAR-gamma 0.236 SR-ARE 0.037
SR-ATAD5 0.372 SR-HSE 0.121
SR-MMP 0.015 SR-p53 0.012


Similar covalent inhibitors

CI002986

Similarity Score: 0.58

CI003004

Similarity Score: 0.56

CI002988

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CI000089

Similarity Score: 0.53

CI003007

Similarity Score: 0.53

CI003014

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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.