Compound information

Natural Products
ZC1280605
Molecular Formula
C18H26N2O3
Molecular Weight
318.194342692 g/mol
Structure
IUPAC Name
benzyl N-[(1S)-1-(cyclobutylcarbamoyl)-3-methyl-butyl]carbamate
InChI
InChI=1S/C18H26N2O3/c1-13(2)11-16(17(21)19-15-9-6-10-15)20-18(22)23-12-14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,19,21)(H,20,22)/t16-/m0/s1
InChI Key
WTUKYMDHYPXSOY-INIZCTEOSA-N
SMILES
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCC1
Source
ZINC000271338016

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 23 Ring Count 2
Heteroatom Count 5 Rotatable Bond Count 7
Hydrogen Bond Acceptor Count 3 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 67.43 Å2 LogP 3.45
LogS -3.692 LogD 3.804


Absorption

Property Value Property Value
Pgp inhibitor 0.112 Pgp substrate 0.316
HIA 0.965 F20 % 0.994
F30 % 0.698 Caco-2 -4.565
MDCK -4.626


Distribution

Property Value Property Value
BBB Penetration 0.96 PPB 80.122
VD 0.761 Fu 1.311


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.333 CYP1A2 substrate 0.609
CYP2A6 substrate 0.659 CYP2B6 substrate 0.592
CYP2C19 inhibitor 0.884 CYP2C19 substrate 0.906
CYP2C8 substrate 0.723 CYP2C9 inhibitor 0.533
CYP2C9 substrate 0.99 CYP2D6 inhibitor 0.009
CYP2D6 substrate 0.41 CYP2E1 substrate 0.118
CYP3A4 inhibitor 0.263 CYP3A4 substrate 0.969


Excretion

Property Value Property Value
T1/2 0.639 CL 5.925


Toxicity

Property Value Property Value
hERG Blockers 0.019 Hepatotoxicity 0.868
Mutagenicity 0.041 Rat Oral Acute Toxicity 0.281
FDAMDD 0.328 Skin Sensitization 0.001
Carcinogenicity 0.033 Eye Corrosion 0.004
Eye Irritation 0.006 Respiratory Toxicity 0.03


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -0.164 IGC50 3.053
LC50FM 3.69 LC50DM 4.848


Tox21 Pathway

Property Value Property Value
NR-AR 0.136 NR-AR-LBD 0.187
NR-AhR 0.003 NR-Aromatase 0.036
NR-ER 0.267 NR-ER-LBD 0.35
NR-PPAR-gamma 0.351 SR-ARE 0.157
SR-ATAD5 0.379 SR-HSE 0.308
SR-MMP 0.069 SR-p53 0.043


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CI002007

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Similar covalent drugs

No similar covalent drugs found for this compound.