(R)-3-((2-Chlorophenyl)thio)-4-hydroxy-6-(4-morpholinophenyl)-6-(thiophen-3-yl)-5,6-dihydropyridin-2

Introduction

CAS No. :	2003234-63-5	MDL No. :	MFCD31560470
Formula :	C25H23ClN2O3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SUFXXEIVBZJOAP-RUZDIDTESA-N
M.W :	499.04	Pubchem ID :	121225870
Synonyms :		Chemical Name :	(R)-3-((2-Chlorophenyl)thio)-4-hydroxy-6-(4-morpholinophenyl)-6-(thiophen-3-yl)-5,6-dihydropyridin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.24
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	140.76
TPSA :	115.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.86
Log Po/w (XLOGP3) :	4.82
Log Po/w (WLOGP) :	4.69
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	5.72
Consensus Log Po/w :	4.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.02
Solubility :	0.000475 mg/ml ; 0.000000951 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.98
Solubility :	0.0000529 mg/ml ; 0.000000106 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.15
Solubility :	0.00000355 mg/ml ; 0.0000000071 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.37

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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