(1S,2S,3R,5S)-3-(7-(((1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-[1,2,3]triaz

Introduction

CAS No. :	274693-27-5	MDL No. :	MFCD09954148
Formula :	C23H28F2N6O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OEKWJQXRCDYSHL-FNOIDJSQSA-N
M.W :	522.57	Pubchem ID :	9871419
Synonyms :	AZD6140;AR-C 126532XX;Possia;Brilique;brand name: Brilinta	Chemical Name :	(1S,2S,3R,5S)-3-(7-(((1R,2S)-2-(3,4-Difluorophenyl)cyclopropyl)amino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.57
Num. rotatable bonds :	10
Num. H-bond acceptors :	10.0
Num. H-bond donors :	4.0
Molar Refractivity :	128.22
TPSA :	163.74 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 :	Yes
Log Kp (skin permeation) :	-8.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.89
Log Po/w (XLOGP3) :	2.03
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	1.79
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0514 mg/ml ; 0.0000984 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.1
Solubility :	0.00419 mg/ml ; 0.00000801 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.86
Solubility :	0.00723 mg/ml ; 0.0000138 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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