169939-93-9 (7S)-7-((Dimethylamino)methyl)-22,25-dihydro-11H,21H,31H-6-oxa-1,3(3,1)-diindola-2(3,4)-

Introduction

CAS No. :	169939-93-9	MDL No. :	MFCD00940226
Formula :	C28H29ClN4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NYQIEYDJYFVLPO-FERBBOLQSA-N
M.W :	505.01	Pubchem ID :	9870785
Synonyms :	LY333531 Hydrochloride;LY333531 (hydrochloride);Ruboxistaurin;Ruboxistaurin hydrochloride	Chemical Name :	(7S)-7-((Dimethylamino)methyl)-22,25-dihydro-11H,21H,31H-6-oxa-1,3(3,1)-diindola-2(3,4)-pyrrolacyclononaphane-22,25-dione hydrochloride

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	147.62
TPSA :	68.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.48
Log Po/w (WLOGP) :	3.93
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	2.61
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.4
Solubility :	0.002 mg/ml ; 0.00000397 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.6
Solubility :	0.0127 mg/ml ; 0.0000251 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.21
Solubility :	0.0000309 mg/ml ; 0.0000000611 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.84

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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