Compound information

Natural Products
ZC1289860
Molecular Formula
C18H26N2O3
Molecular Weight
318.194342692 g/mol
Structure
IUPAC Name
benzyl N-[(1R)-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-/m1/s1
InChI Key
WTUKYMDHYPXSOY-MRXNPFEDSA-N
SMILES
CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)NC1CCC1
Source
ZINC000271338020

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 3.475
LogS -3.713 LogD 3.918


Absorption

Property Value Property Value
Pgp inhibitor 0.433 Pgp substrate 0.788
HIA 0.967 F20 % 0.994
F30 % 0.551 Caco-2 -4.619
MDCK -4.672


Distribution

Property Value Property Value
BBB Penetration 0.926 PPB 67.19
VD 0.692 Fu 1.207


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.227 CYP1A2 substrate 0.506
CYP2A6 substrate 0.554 CYP2B6 substrate 0.546
CYP2C19 inhibitor 0.972 CYP2C19 substrate 0.675
CYP2C8 substrate 0.642 CYP2C9 inhibitor 0.75
CYP2C9 substrate 0.995 CYP2D6 inhibitor 0.011
CYP2D6 substrate 0.252 CYP2E1 substrate 0.158
CYP3A4 inhibitor 0.834 CYP3A4 substrate 0.966


Excretion

Property Value Property Value
T1/2 0.596 CL 5.441


Toxicity

Property Value Property Value
hERG Blockers 0.03 Hepatotoxicity 0.682
Mutagenicity 0.049 Rat Oral Acute Toxicity 0.411
FDAMDD 0.195 Skin Sensitization 0.003
Carcinogenicity 0.056 Eye Corrosion 0.001
Eye Irritation 0.004 Respiratory Toxicity 0.016


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -0.296 IGC50 3.114
LC50FM 3.784 LC50DM 4.664


Tox21 Pathway

Property Value Property Value
NR-AR 0.156 NR-AR-LBD 0.218
NR-AhR 0.003 NR-Aromatase 0.038
NR-ER 0.276 NR-ER-LBD 0.344
NR-PPAR-gamma 0.269 SR-ARE 0.133
SR-ATAD5 0.31 SR-HSE 0.132
SR-MMP 0.021 SR-p53 0.035


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Similar covalent drugs

No similar covalent drugs found for this compound.