rel-(R)-Ethyl 2-amino-6-bromo-4-((R)-1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate(relative

Introduction

CAS No. :	65673-63-4	MDL No. :	MFCD00218213
Formula :	C17H17BrN2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SXJDCULZDFWMJC-UHFFFAOYSA-N
M.W :	409.23	Pubchem ID :	3549
Synonyms :		Chemical Name :	rel-(R)-Ethyl 2-amino-6-bromo-4-((R)-1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate(relative)

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.35
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.3
TPSA :	111.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	2.41

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.98
Solubility :	0.0426 mg/ml ; 0.000104 mol/l
Class :	Soluble
Log S (Ali) :	-5.01
Solubility :	0.00401 mg/ml ; 0.0000098 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.0251 mg/ml ; 0.0000614 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.28

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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