1-((2-(Dimethylamino)ethyl)amino)-7-hydroxy-4-(hydroxymethyl)-9H-xanthen-9-one

Introduction

CAS No. :	86455-98-3	MDL No. :	MFCD22419378
Formula :	C18H20N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BOTXZPXSICDQHE-UHFFFAOYSA-N
M.W :	328.36	Pubchem ID :	337396
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.28
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	94.76
TPSA :	85.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.42
Solubility :	0.125 mg/ml ; 0.00038 mol/l
Class :	Soluble
Log S (Ali) :	-3.73
Solubility :	0.0608 mg/ml ; 0.000185 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.49
Solubility :	0.00107 mg/ml ; 0.00000325 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.11

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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