Compound information

Natural Products
ZC658503
Molecular Formula
C14H20N2O3
Molecular Weight
264.1473925 g/mol
Structure
IUPAC Name
benzyl N-[(1R,2S)-1-carbamoyl-2-methyl-butyl]carbamate
InChI
InChI=1S/C14H20N2O3/c1-3-10(2)12(13(15)17)16-14(18)19-9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3,(H2,15,17)(H,16,18)/t10-,12+/m0/s1
InChI Key
PDGQPWKDTCRXMR-CMPLNLGQSA-N
SMILES
CC[C@H](C)[C@@H](NC(=O)OCc1ccccc1)C(N)=O
Source
ZINC000034319261

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 19 Ring Count 1
Heteroatom Count 5 Rotatable Bond Count 6
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 81.42 Å2 LogP 2.043
LogS -3.116 LogD 2.802


Absorption

Property Value Property Value
Pgp inhibitor 0.164 Pgp substrate 0.015
HIA 0.967 F20 % 0.995
F30 % 0.37 Caco-2 -4.738
MDCK -4.671


Distribution

Property Value Property Value
BBB Penetration 0.949 PPB 60.41
VD 0.622 Fu 0.65


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.08 CYP1A2 substrate 0.667
CYP2A6 substrate 0.465 CYP2B6 substrate 0.575
CYP2C19 inhibitor 0.244 CYP2C19 substrate 0.892
CYP2C8 substrate 0.708 CYP2C9 inhibitor 0.057
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.012
CYP2D6 substrate 0.964 CYP2E1 substrate 0.574
CYP3A4 inhibitor 0.011 CYP3A4 substrate 0.998


Excretion

Property Value Property Value
T1/2 0.6 CL 7.727


Toxicity

Property Value Property Value
hERG Blockers 0.009 Hepatotoxicity 0.568
Mutagenicity 0.062 Rat Oral Acute Toxicity 0.024
FDAMDD 0.045 Skin Sensitization 0.0
Carcinogenicity 0.046 Eye Corrosion 0.003
Eye Irritation 0.363 Respiratory Toxicity 0.002


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -0.153 IGC50 2.452
LC50FM 3.533 LC50DM 4.811


Tox21 Pathway

Property Value Property Value
NR-AR 0.122 NR-AR-LBD 0.231
NR-AhR 0.003 NR-Aromatase 0.044
NR-ER 0.284 NR-ER-LBD 0.328
NR-PPAR-gamma 0.197 SR-ARE 0.046
SR-ATAD5 0.292 SR-HSE 0.082
SR-MMP 0.007 SR-p53 0.015


Similar covalent inhibitors

CI002992

Similarity Score: 0.52

CI002986

Similarity Score: 0.51

CI002993

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.