6-((2-(Dimethylamino)ethyl)amino)-3-hydroxy-7H-indeno[2,1-c]quinolin-7-one dihydrochloride

Introduction

CAS No. :	174634-09-4	MDL No. :	MFCD00943251
Formula :	C20H21Cl2N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HAYAYGFVSIWSGQ-UHFFFAOYSA-N
M.W :	406.31	Pubchem ID :	135413532
Synonyms :	BMS-247615 dihydrochloride;TAS 103 (hydrochloride);BMS-247615 HCl,;BMS247615;TAS 103 HCl;TAS103;TAS-103 dihydrochloride	Chemical Name :	6-((2-(Dimethylamino)ethyl)amino)-3-hydroxy-7H-indeno[2,1-c]quinolin-7-one dihydrochloride

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	106.22
TPSA :	65.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.68
Log Po/w (WLOGP) :	3.74
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	3.21
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.27
Solubility :	0.00197 mg/ml ; 0.00000534 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.78
Solubility :	0.000611 mg/ml ; 0.00000165 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.75
Solubility :	0.0000662 mg/ml ; 0.000000179 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.99

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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