4-(2-((2-(Benzo[b]thiophen-3-yl)-9-isopropyl-9H-purin-6-yl)amino)ethyl)phenol

Introduction

CAS No. :	1227633-49-9	MDL No. :	MFCD16987861
Formula :	C24H23N5OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BGFHMYJZJZLMHW-UHFFFAOYSA-N
M.W :	429.54	Pubchem ID :	46199207
Synonyms :	SR1	Chemical Name :	4-(2-((2-(Benzo[b]thiophen-3-yl)-9-isopropyl-9H-purin-6-yl)amino)ethyl)phenol

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.21
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	127.64
TPSA :	104.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.63
Log Po/w (XLOGP3) :	5.35
Log Po/w (WLOGP) :	5.46
Log Po/w (MLOGP) :	2.86
Log Po/w (SILICOS-IT) :	5.12
Consensus Log Po/w :	4.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.05
Solubility :	0.000382 mg/ml ; 0.00000089 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.29
Solubility :	0.0000221 mg/ml ; 0.0000000514 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.32
Solubility :	0.00000204 mg/ml ; 0.0000000047 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.35

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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