(R)-8-(1-((3,5-Difluorophenyl)amino)ethyl)-N,N-dimethyl-2-morpholino-4-oxo-4H-chromene-6-carboxamide

Introduction

CAS No. :	1627494-13-6	MDL No. :	MFCD27987908
Formula :	C24H25F2N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LMJFJIDLEAWOQJ-CQSZACIVSA-N
M.W :	457.47	Pubchem ID :	52913813
Synonyms :		Chemical Name :	(R)-8-(1-((3,5-Difluorophenyl)amino)ethyl)-N,N-dimethyl-2-morpholino-4-oxo-4H-chromene-6-carboxamide

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	124.62
TPSA :	75.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.85
Log Po/w (XLOGP3) :	3.04
Log Po/w (WLOGP) :	3.73
Log Po/w (MLOGP) :	2.45
Log Po/w (SILICOS-IT) :	4.14
Consensus Log Po/w :	3.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.55
Solubility :	0.0128 mg/ml ; 0.0000279 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.28
Solubility :	0.0239 mg/ml ; 0.0000523 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.29
Solubility :	0.0000236 mg/ml ; 0.0000000516 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.3

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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