((1S,4R)-4-(2-Amino-6-(cyclopropylamino)-9H-purin-9-yl)cyclopent-2-en-1-yl)methanol hemisulfate

Introduction

CAS No. :	188062-50-2	MDL No. :	MFCD04112763
Formula :	C28H38N12O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	670.74	Pubchem ID :	-
Synonyms :	ABC sulfate;Abacavir Hemisulfate;1592U89	Chemical Name :	((1S,4R)-4-(2-Amino-6-(cyclopropylamino)-9H-purin-9-yl)cyclopent-2-en-1-yl)methanol hemisulfate

Physicochemical Properties

Num. heavy atoms :	47
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.5
Num. rotatable bonds :	8
Num. H-bond acceptors :	12.0
Num. H-bond donors :	8.0
Molar Refractivity :	175.03
TPSA :	286.74 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.62
Log Po/w (XLOGP3) :	0.36
Log Po/w (WLOGP) :	2.12
Log Po/w (MLOGP) :	-0.46
Log Po/w (SILICOS-IT) :	-0.27
Consensus Log Po/w :	1.07

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	5.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-3.98
Solubility :	0.0701 mg/ml ; 0.000105 mol/l
Class :	Soluble
Log S (Ali) :	-5.95
Solubility :	0.000759 mg/ml ; 0.00000113 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.92
Solubility :	8.12 mg/ml ; 0.0121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.91

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P280-P305+P351+P338	UN#:	2811
Hazard Statements:	H317-H319-H341-H350-H360	Packing Group:	Ⅲ
GHS Pictogram:

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