Compound information

Natural Products
ZC1399673
Molecular Formula
C22H26N2O4
Molecular Weight
382.189257312 g/mol
Structure
IUPAC Name
benzyl N-[(1S)-1-[[(1S)-1-benzyl-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamate
InChI
InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)/t19-,20-/m0/s1
InChI Key
NGBKFLTYGSREKK-PMACEKPBSA-N
SMILES
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
Source
ZINC000001996112

Warheads

Carbamate
Aldehydic carbonyl


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 28 Ring Count 2
Heteroatom Count 6 Rotatable Bond Count 9
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 2
Topological Polar Surface Area 84.5 Å2 LogP 2.789
LogS -3.809 LogD 3.279


Absorption

Property Value Property Value
Pgp inhibitor 0.009 Pgp substrate 0.039
HIA 0.957 F20 % 0.991
F30 % 0.888 Caco-2 -4.499
MDCK -4.567


Distribution

Property Value Property Value
BBB Penetration 0.074 PPB 98.41
VD 0.709 Fu 1.682


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.597 CYP1A2 substrate 0.804
CYP2A6 substrate 0.549 CYP2B6 substrate 0.711
CYP2C19 inhibitor 0.58 CYP2C19 substrate 0.985
CYP2C8 substrate 0.912 CYP2C9 inhibitor 0.166
CYP2C9 substrate 1.0 CYP2D6 inhibitor 0.297
CYP2D6 substrate 0.939 CYP2E1 substrate 0.319
CYP3A4 inhibitor 0.509 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.779 CL 7.653


Toxicity

Property Value Property Value
hERG Blockers 0.012 Hepatotoxicity 0.994
Mutagenicity 0.673 Rat Oral Acute Toxicity 0.106
FDAMDD 0.48 Skin Sensitization 0.645
Carcinogenicity 0.012 Eye Corrosion 0.016
Eye Irritation 0.039 Respiratory Toxicity 0.012


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.346 IGC50 3.954
LC50FM 3.986 LC50DM 5.692


Tox21 Pathway

Property Value Property Value
NR-AR 0.124 NR-AR-LBD 0.206
NR-AhR 0.003 NR-Aromatase 0.056
NR-ER 0.375 NR-ER-LBD 0.364
NR-PPAR-gamma 0.265 SR-ARE 0.289
SR-ATAD5 0.319 SR-HSE 0.199
SR-MMP 0.142 SR-p53 0.017


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