1-((2-(Diethylamino)ethyl)amino)-4-(hydroxymethyl)-9H-thioxanthen-9-one

Introduction

CAS No. :	3105-97-3	MDL No. :	MFCD00083383
Formula :	C20H24N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MFZWMTSUNYWVBU-UHFFFAOYSA-N
M.W :	356.48	Pubchem ID :	3634
Synonyms :		Chemical Name :	1-((2-(Diethylamino)ethyl)amino)-4-(hydroxymethyl)-9H-thioxanthen-9-one

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.35
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	107.97
TPSA :	80.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.76
Log Po/w (XLOGP3) :	2.7
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	4.96
Consensus Log Po/w :	3.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.7
Solubility :	0.0705 mg/ml ; 0.000198 mol/l
Class :	Soluble
Log S (Ali) :	-4.05
Solubility :	0.0318 mg/ml ; 0.0000891 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.91
Solubility :	0.0000439 mg/ml ; 0.000000123 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.04

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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