2-(4-(1-(Quinolin-6-ylmethyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl)-1H-pyrazol-1-yl)ethan-1-ol

Introduction

CAS No. :	956905-27-4	MDL No. :	MFCD12407410
Formula :	C19H16N8O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PDMUGYOXRHVNMO-UHFFFAOYSA-N
M.W :	372.38	Pubchem ID :	17754438
Synonyms :		Chemical Name :	2-(4-(1-(Quinolin-6-ylmethyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl)-1H-pyrazol-1-yl)ethan-1-ol

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.16
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	102.62
TPSA :	107.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	0.73
Log Po/w (WLOGP) :	1.67
Log Po/w (MLOGP) :	1.03
Log Po/w (SILICOS-IT) :	1.32
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.455 mg/ml ; 0.00122 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	1.01 mg/ml ; 0.00272 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.9
Solubility :	0.000467 mg/ml ; 0.00000125 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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