Compound information

Natural Products
ZC391601
Molecular Formula
C12H18N2O2
Molecular Weight
222.136827816 g/mol
Structure
IUPAC Name
benzyl N-[(1R)-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-/m1/s1
InChI Key
CWOTXZZMEPSBPP-LLVKDONJSA-N
SMILES
CC[C@H](CN)NC(=O)OCc1ccccc1
Source
ZINC000039952287

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 1.752
LogS -1.735 LogD 1.711


Absorption

Property Value Property Value
Pgp inhibitor 0.042 Pgp substrate 0.67
HIA 0.967 F20 % 0.993
F30 % 0.337 Caco-2 -4.968
MDCK -5.302


Distribution

Property Value Property Value
BBB Penetration 0.953 PPB 47.753
VD 1.514 Fu 0.295


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.992 CYP1A2 substrate 0.722
CYP2A6 substrate 0.676 CYP2B6 substrate 0.712
CYP2C19 inhibitor 0.22 CYP2C19 substrate 0.766
CYP2C8 substrate 0.72 CYP2C9 inhibitor 0.037
CYP2C9 substrate 0.971 CYP2D6 inhibitor 0.212
CYP2D6 substrate 0.995 CYP2E1 substrate 0.449
CYP3A4 inhibitor 0.197 CYP3A4 substrate 0.991


Excretion

Property Value Property Value
T1/2 0.639 CL 5.336


Toxicity

Property Value Property Value
hERG Blockers 0.209 Hepatotoxicity 0.729
Mutagenicity 0.886 Rat Oral Acute Toxicity 0.131
FDAMDD 0.348 Skin Sensitization 0.6
Carcinogenicity 0.09 Eye Corrosion 0.024
Eye Irritation 0.039 Respiratory Toxicity 0.631


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -0.004 IGC50 2.697
LC50FM 3.396 LC50DM 5.083


Tox21 Pathway

Property Value Property Value
NR-AR 0.103 NR-AR-LBD 0.201
NR-AhR 0.003 NR-Aromatase 0.028
NR-ER 0.269 NR-ER-LBD 0.278
NR-PPAR-gamma 0.168 SR-ARE 0.034
SR-ATAD5 0.294 SR-HSE 0.096
SR-MMP 0.006 SR-p53 0.014


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.