(S)-tert-Butyl (6-acetamido-1-((4-methyl-2-oxo-2H-chromen-7-yl)amino)-1-oxohexan-2-yl)carbamate

Introduction

CAS No. :	233691-67-3	MDL No. :	MFCD02683946
Formula :	C23H31N3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SUTRDULVNIPNLW-SFHVURJKSA-N
M.W :	445.51	Pubchem ID :	9846360
Synonyms :		Chemical Name :	(S)-tert-Butyl (6-acetamido-1-((4-methyl-2-oxo-2H-chromen-7-yl)amino)-1-oxohexan-2-yl)carbamate

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.48
Num. rotatable bonds :	13
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	122.16
TPSA :	126.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.22
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	3.49
Consensus Log Po/w :	2.68

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.205 mg/ml ; 0.000461 mol/l
Class :	Soluble
Log S (Ali) :	-4.45
Solubility :	0.0157 mg/ml ; 0.0000351 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.88
Solubility :	0.0000581 mg/ml ; 0.00000013 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.24

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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