Compound information

Natural Products
ZC1961704
Molecular Formula
C21H32N2O5
Molecular Weight
392.231122124 g/mol
Structure
IUPAC Name
methyl (2R)-2-[[(2R)-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-/m1/s1
InChI Key
FYKHRTVYUNLJLJ-QZTJIDSGSA-N
SMILES
COC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1
Source
ZINC000004458763

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 4.076
LogS -4.828 LogD 4.321


Absorption

Property Value Property Value
Pgp inhibitor 0.988 Pgp substrate 0.02
HIA 0.964 F20 % 0.99
F30 % 0.098 Caco-2 -4.907
MDCK -4.638


Distribution

Property Value Property Value
BBB Penetration 0.255 PPB 56.4
VD 0.831 Fu 1.303


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.019 CYP1A2 substrate 0.535
CYP2A6 substrate 0.243 CYP2B6 substrate 0.381
CYP2C19 inhibitor 0.95 CYP2C19 substrate 0.547
CYP2C8 substrate 0.574 CYP2C9 inhibitor 0.737
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.014
CYP2D6 substrate 0.188 CYP2E1 substrate 0.176
CYP3A4 inhibitor 0.905 CYP3A4 substrate 0.995


Excretion

Property Value Property Value
T1/2 0.861 CL 5.762


Toxicity

Property Value Property Value
hERG Blockers 0.006 Hepatotoxicity 0.911
Mutagenicity 0.547 Rat Oral Acute Toxicity 0.051
FDAMDD 0.062 Skin Sensitization 0.0
Carcinogenicity 0.035 Eye Corrosion 0.002
Eye Irritation 0.012 Respiratory Toxicity 0.002


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -0.733 IGC50 3.109
LC50FM 4.207 LC50DM 4.672


Tox21 Pathway

Property Value Property Value
NR-AR 0.209 NR-AR-LBD 0.27
NR-AhR 0.005 NR-Aromatase 0.039
NR-ER 0.242 NR-ER-LBD 0.362
NR-PPAR-gamma 0.224 SR-ARE 0.332
SR-ATAD5 0.306 SR-HSE 0.085
SR-MMP 0.018 SR-p53 0.043


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