Compound information

Natural Products
ZC115372
Molecular Formula
C14H21N3O3
Molecular Weight
279.158291532 g/mol
Structure
IUPAC Name
benzyl N-[(1R)-5-amino-1-carbamoyl-pentyl]carbamate
InChI
InChI=1S/C14H21N3O3/c15-9-5-4-8-12(13(16)18)17-14(19)20-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2,(H2,16,18)(H,17,19)/t12-/m1/s1
InChI Key
YVKFETNYOZKEGT-GFCCVEGCSA-N
SMILES
NCCCC[C@@H](NC(=O)OCc1ccccc1)C(N)=O
Source
ZINC000098088496

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 107.44 Å2 LogP 0.811
LogS -1.314 LogD 1.018


Absorption

Property Value Property Value
Pgp inhibitor 0.033 Pgp substrate 0.973
HIA 0.961 F20 % 0.994
F30 % 0.373 Caco-2 -5.623
MDCK -5.789


Distribution

Property Value Property Value
BBB Penetration 0.899 PPB 45.681
VD 1.211 Fu 0.047


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.029 CYP1A2 substrate 0.666
CYP2A6 substrate 0.475 CYP2B6 substrate 0.546
CYP2C19 inhibitor 0.143 CYP2C19 substrate 0.721
CYP2C8 substrate 0.627 CYP2C9 inhibitor 0.043
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.01
CYP2D6 substrate 0.516 CYP2E1 substrate 0.573
CYP3A4 inhibitor 0.169 CYP3A4 substrate 0.964


Excretion

Property Value Property Value
T1/2 0.576 CL 4.611


Toxicity

Property Value Property Value
hERG Blockers 0.032 Hepatotoxicity 0.037
Mutagenicity 0.22 Rat Oral Acute Toxicity 0.078
FDAMDD 0.038 Skin Sensitization 0.002
Carcinogenicity 0.012 Eye Corrosion 0.004
Eye Irritation 0.003 Respiratory Toxicity 0.015


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -0.684 IGC50 2.174
LC50FM 3.237 LC50DM 4.763


Tox21 Pathway

Property Value Property Value
NR-AR 0.153 NR-AR-LBD 0.226
NR-AhR 0.003 NR-Aromatase 0.03
NR-ER 0.262 NR-ER-LBD 0.338
NR-PPAR-gamma 0.237 SR-ARE 0.055
SR-ATAD5 0.315 SR-HSE 0.106
SR-MMP 0.008 SR-p53 0.019


Similar covalent inhibitors

CI004063

Similarity Score: 0.68

CI000712

Similarity Score: 0.56

CI002593

Similarity Score: 0.56

CI001365

Similarity Score: 0.55

CI003307

Similarity Score: 0.55

CI006090

Similarity Score: 0.54

CI002592

Similarity Score: 0.54

CI002606

Similarity Score: 0.54

CI002613

Similarity Score: 0.52

CI001363

Similarity Score: 0.51

CI001364

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.