Compound information

Natural Products
ZC1056066
Molecular Formula
C20H31N3O4
Molecular Weight
377.231456472 g/mol
Structure
IUPAC Name
benzyl N-[(1S)-1-[[(1S)-1-carbamoyl-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamate
InChI
InChI=1S/C20H31N3O4/c1-13(2)10-16(18(21)24)22-19(25)17(11-14(3)4)23-20(26)27-12-15-8-6-5-7-9-15/h5-9,13-14,16-17H,10-12H2,1-4H3,(H2,21,24)(H,22,25)(H,23,26)/t16-,17-/m0/s1
InChI Key
JCFAUIGZYQYJPD-IRXDYDNUSA-N
SMILES
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(N)=O
Source
ZINC000004764244

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 27 Ring Count 1
Heteroatom Count 7 Rotatable Bond Count 10
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 3
Topological Polar Surface Area 110.52 Å2 LogP 3.012
LogS -3.885 LogD 3.814


Absorption

Property Value Property Value
Pgp inhibitor 0.049 Pgp substrate 0.555
HIA 0.813 F20 % 0.992
F30 % 0.45 Caco-2 -5.164
MDCK -4.764


Distribution

Property Value Property Value
BBB Penetration 0.266 PPB 81.16
VD 0.875 Fu 1.197


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.004 CYP1A2 substrate 0.723
CYP2A6 substrate 0.39 CYP2B6 substrate 0.542
CYP2C19 inhibitor 0.378 CYP2C19 substrate 0.967
CYP2C8 substrate 0.799 CYP2C9 inhibitor 0.189
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.031
CYP2D6 substrate 0.444 CYP2E1 substrate 0.173
CYP3A4 inhibitor 0.046 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.764 CL 7.39


Toxicity

Property Value Property Value
hERG Blockers 0.004 Hepatotoxicity 0.951
Mutagenicity 0.148 Rat Oral Acute Toxicity 0.152
FDAMDD 0.068 Skin Sensitization 0.0
Carcinogenicity 0.102 Eye Corrosion 0.006
Eye Irritation 0.024 Respiratory Toxicity 0.002


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors -0.127 IGC50 2.96
LC50FM 3.648 LC50DM 4.691


Tox21 Pathway

Property Value Property Value
NR-AR 0.129 NR-AR-LBD 0.26
NR-AhR 0.005 NR-Aromatase 0.074
NR-ER 0.265 NR-ER-LBD 0.324
NR-PPAR-gamma 0.464 SR-ARE 0.129
SR-ATAD5 0.342 SR-HSE 0.203
SR-MMP 0.02 SR-p53 0.026


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