Compound information
- Natural Products
- ZC461956
- Molecular Formula
- C14H20N2O4
- Molecular Weight
- 280.14230712 g/mol
- Structure
-
- IUPAC Name
- (2S)-6-amino-2-(benzyloxycarbonylamino)hexanoic acid
- InChI
- InChI=1S/C14H20N2O4/c15-9-5-4-8-12(13(17)18)16-14(19)20-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2,(H,16,19)(H,17,18)/t12-/m0/s1
- InChI Key
- OJTJKAUNOLVMDX-LBPRGKRZSA-N
- SMILES
- NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
- Source
- ZINC000001708462
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 20 | Ring Count | 1 |
Heteroatom Count | 6 | Rotatable Bond Count | 8 |
Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
Topological Polar Surface Area | 101.65 Å2 | LogP | -0.206 |
LogS | -1.992 | LogD | -0.063 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.0 | Pgp substrate | 0.018 |
HIA | 0.092 | F20 % | 0.991 |
F30 % | 0.309 | Caco-2 | -6.447 |
MDCK | -5.794 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.979 | PPB | 63.013 |
VD | 0.586 | Fu | 0.119 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.009 | CYP1A2 substrate | 0.713 |
CYP2A6 substrate | 0.465 | CYP2B6 substrate | 0.503 |
CYP2C19 inhibitor | 0.049 | CYP2C19 substrate | 0.811 |
CYP2C8 substrate | 0.736 | CYP2C9 inhibitor | 0.052 |
CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.046 |
CYP2D6 substrate | 0.673 | CYP2E1 substrate | 0.323 |
CYP3A4 inhibitor | 0.022 | CYP3A4 substrate | 0.771 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.822 | CL | 1.831 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.003 | Hepatotoxicity | 0.203 |
Mutagenicity | 0.024 | Rat Oral Acute Toxicity | 0.077 |
FDAMDD | 0.034 | Skin Sensitization | 0.0 |
Carcinogenicity | 0.006 | Eye Corrosion | 0.007 |
Eye Irritation | 0.012 | Respiratory Toxicity | 0.016 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | -0.253 | IGC50 | 1.85 |
LC50FM | 3.257 | LC50DM | 4.379 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.295 | NR-AR-LBD | 0.269 |
NR-AhR | 0.003 | NR-Aromatase | 0.045 |
NR-ER | 0.311 | NR-ER-LBD | 0.328 |
NR-PPAR-gamma | 0.493 | SR-ARE | 0.039 |
SR-ATAD5 | 0.32 | SR-HSE | 0.108 |
SR-MMP | 0.008 | SR-p53 | 0.023 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.