Compound information

Natural Products
ZC396293
Molecular Formula
C12H18N2O2
Molecular Weight
222.136827816 g/mol
Structure
IUPAC Name
benzyl N-[(1S)-1-(aminomethyl)propyl]carbamate
InChI
InChI=1S/C12H18N2O2/c1-2-11(8-13)14-12(15)16-9-10-6-4-3-5-7-10/h3-7,11H,2,8-9,13H2,1H3,(H,14,15)/t11-/m0/s1
InChI Key
CWOTXZZMEPSBPP-NSHDSACASA-N
SMILES
CC[C@@H](CN)NC(=O)OCc1ccccc1
Source
ZINC000039952286

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 16 Ring Count 1
Heteroatom Count 4 Rotatable Bond Count 5
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 64.35 Å2 LogP 1.558
LogS -1.64 LogD 1.461


Absorption

Property Value Property Value
Pgp inhibitor 0.01 Pgp substrate 0.958
HIA 0.953 F20 % 0.976
F30 % 0.111 Caco-2 -5.022
MDCK -5.234


Distribution

Property Value Property Value
BBB Penetration 0.953 PPB 69.954
VD 1.434 Fu 0.303


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.97 CYP1A2 substrate 0.764
CYP2A6 substrate 0.717 CYP2B6 substrate 0.766
CYP2C19 inhibitor 0.099 CYP2C19 substrate 0.877
CYP2C8 substrate 0.787 CYP2C9 inhibitor 0.029
CYP2C9 substrate 0.441 CYP2D6 inhibitor 0.037
CYP2D6 substrate 0.999 CYP2E1 substrate 0.397
CYP3A4 inhibitor 0.042 CYP3A4 substrate 0.994


Excretion

Property Value Property Value
T1/2 0.718 CL 5.74


Toxicity

Property Value Property Value
hERG Blockers 0.185 Hepatotoxicity 0.781
Mutagenicity 0.512 Rat Oral Acute Toxicity 0.101
FDAMDD 0.295 Skin Sensitization 0.435
Carcinogenicity 0.175 Eye Corrosion 0.058
Eye Irritation 0.046 Respiratory Toxicity 0.567


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.101 IGC50 2.803
LC50FM 3.366 LC50DM 4.943


Tox21 Pathway

Property Value Property Value
NR-AR 0.087 NR-AR-LBD 0.183
NR-AhR 0.003 NR-Aromatase 0.028
NR-ER 0.236 NR-ER-LBD 0.27
NR-PPAR-gamma 0.177 SR-ARE 0.054
SR-ATAD5 0.311 SR-HSE 0.106
SR-MMP 0.007 SR-p53 0.012


Similar covalent inhibitors

CI002992

Similarity Score: 0.55

CI002986

Similarity Score: 0.51

CI002993

Similarity Score: 0.51

CI002994

Similarity Score: 0.51

CI002996

Similarity Score: 0.51

CI003000

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.