1-(6-(3,5-Dichloro-4-hydroxyphenyl)-4-((trans-4-((dimethylamino)methyl)cyclohexyl)amino)-1,5-naphthy

Introduction

CAS No. :	1431697-89-0	MDL No. :	MFCD23160047
Formula :	C25H28Cl2N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DKZYXHCYPUVGAF-UHFFFAOYSA-N
M.W :	487.42	Pubchem ID :	135398499
Synonyms :	OTS167	Chemical Name :	1-(6-(3,5-Dichloro-4-hydroxyphenyl)-4-((trans-4-((dimethylamino)methyl)cyclohexyl)amino)-1,5-naphthyridin-3-yl)ethanone

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.4
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	135.76
TPSA :	78.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.93
Log Po/w (XLOGP3) :	5.55
Log Po/w (WLOGP) :	5.85
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	5.17
Consensus Log Po/w :	4.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.32
Solubility :	0.000233 mg/ml ; 0.000000477 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.96
Solubility :	0.000054 mg/ml ; 0.000000111 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.45
Solubility :	0.00000174 mg/ml ; 0.0000000036 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.1

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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