6-((4-Bromothiophen-2-yl)methoxy)-9H-purin-2-amine

Introduction

CAS No. :	192441-08-0	MDL No. :	MFCD23703756
Formula :	C10H8BrN5OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JUJPKFNFCWJBCX-UHFFFAOYSA-N
M.W :	326.17	Pubchem ID :	3025944
Synonyms :	PaTrin-2	Chemical Name :	6-((4-Bromothiophen-2-yl)methoxy)-9H-purin-2-amine

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.1
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	72.64
TPSA :	117.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.47
Solubility :	0.109 mg/ml ; 0.000335 mol/l
Class :	Soluble
Log S (Ali) :	-4.06
Solubility :	0.0283 mg/ml ; 0.0000867 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.57
Solubility :	0.00884 mg/ml ; 0.0000271 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.86

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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