(S)-2-((9-([1,1'-Biphenyl]-4-ylmethyl)-2-((2,3-dihydro-1H-inden-5-yl)oxy)-9H-purin-6-yl)amino)-3-phe

Introduction

CAS No. :	944328-88-5	MDL No. :	MFCD18086864
Formula :	C36H33N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DOKZLKDGUQWMSX-HKBQPEDESA-N
M.W :	567.68	Pubchem ID :	42623900
Synonyms :	QS11 free	Chemical Name :	(S)-2-((9-([1,1'-Biphenyl]-4-ylmethyl)-2-((2,3-dihydro-1H-inden-5-yl)oxy)-9H-purin-6-yl)amino)-3-phenylpropan-1-ol

Physicochemical Properties

Num. heavy atoms :	43
Num. arom. heavy atoms :	33
Fraction Csp3 :	0.19
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	170.22
TPSA :	85.09 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.04
Log Po/w (XLOGP3) :	7.63
Log Po/w (WLOGP) :	6.65
Log Po/w (MLOGP) :	5.05
Log Po/w (SILICOS-IT) :	6.58
Consensus Log Po/w :	6.19

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-8.07
Solubility :	0.00000478 mg/ml ; 0.0000000084 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.26
Solubility :	0.000000315 mg/ml ; 0.0000000006 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.46
Solubility :	0.0000000002 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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