Compound information

Natural Products
ZC1846637
Molecular Formula
C21H32N2O5
Molecular Weight
392.231122124 g/mol
Structure
IUPAC Name
methyl (2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-4-methyl-pentanoyl]amino]-4-methyl-pentanoate
InChI
InChI=1S/C21H32N2O5/c1-14(2)11-17(19(24)22-18(12-15(3)4)20(25)27-5)23-21(26)28-13-16-9-7-6-8-10-16/h6-10,14-15,17-18H,11-13H2,1-5H3,(H,22,24)(H,23,26)/t17-,18-/m0/s1
InChI Key
FYKHRTVYUNLJLJ-ROUUACIJSA-N
SMILES
COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Source
ZINC000004458753

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 28 Ring Count 1
Heteroatom Count 7 Rotatable Bond Count 10
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 93.73 Å2 LogP 3.996
LogS -4.538 LogD 4.247


Absorption

Property Value Property Value
Pgp inhibitor 0.857 Pgp substrate 0.146
HIA 0.955 F20 % 0.989
F30 % 0.201 Caco-2 -4.705
MDCK -4.69


Distribution

Property Value Property Value
BBB Penetration 0.006 PPB 89.173
VD 1.093 Fu 1.362


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.003 CYP1A2 substrate 0.618
CYP2A6 substrate 0.43 CYP2B6 substrate 0.613
CYP2C19 inhibitor 0.802 CYP2C19 substrate 0.952
CYP2C8 substrate 0.69 CYP2C9 inhibitor 0.511
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.018
CYP2D6 substrate 0.39 CYP2E1 substrate 0.21
CYP3A4 inhibitor 0.205 CYP3A4 substrate 0.998


Excretion

Property Value Property Value
T1/2 0.851 CL 6.538


Toxicity

Property Value Property Value
hERG Blockers 0.007 Hepatotoxicity 0.981
Mutagenicity 0.723 Rat Oral Acute Toxicity 0.022
FDAMDD 0.157 Skin Sensitization 0.0
Carcinogenicity 0.03 Eye Corrosion 0.006
Eye Irritation 0.021 Respiratory Toxicity 0.003


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.378 IGC50 3.335
LC50FM 3.989 LC50DM 4.929


Tox21 Pathway

Property Value Property Value
NR-AR 0.114 NR-AR-LBD 0.225
NR-AhR 0.004 NR-Aromatase 0.083
NR-ER 0.246 NR-ER-LBD 0.39
NR-PPAR-gamma 0.287 SR-ARE 0.202
SR-ATAD5 0.4 SR-HSE 0.187
SR-MMP 0.165 SR-p53 0.029


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