(Dichloro((((((2R,3S,4R,5R)-3,4-dihydroxy-5-(6-((2-(methylthio)ethyl)amino)-2-((3,3,3-trifluoropropy

Introduction

CAS No. :	163706-36-3	MDL No. :	MFCD14635359
Formula :	C17H21Cl2F3N5Na4O12P3S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	COWWROCHWNGJHQ-OPKBHZIBSA-J
M.W :	864.29	Pubchem ID :	10260031
Synonyms :	AR-C69931MX tetrasodium;Cangrelor (sodium salt);AR-C69931MX	Chemical Name :	(Dichloro((((((2R,3S,4R,5R)-3,4-dihydroxy-5-(6-((2-(methylthio)ethyl)amino)-2-((3,3,3-trifluoropropyl)thio)-9H-purin-9-yl)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)methyl)phosphonic acid tetrasodium salt

Physicochemical Properties

Num. heavy atoms :	48
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.71
Num. rotatable bonds :	16
Num. H-bond acceptors :	18.0
Num. H-bond donors :	3.0
Molar Refractivity :	146.26
TPSA :	347.26 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-12.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-84.12
Log Po/w (XLOGP3) :	-1.0
Log Po/w (WLOGP) :	5.35
Log Po/w (MLOGP) :	-1.94
Log Po/w (SILICOS-IT) :	-2.21
Consensus Log Po/w :	-16.78

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-3.65
Solubility :	0.193 mg/ml ; 0.000223 mol/l
Class :	Soluble
Log S (Ali) :	-5.81
Solubility :	0.00135 mg/ml ; 0.00000156 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.64
Solubility :	19.7 mg/ml ; 0.0228 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.84

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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