trans-3-(Cyanomethyl)-3-(4-(6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl)-1H-pyrazol-1-yl

Introduction

CAS No. :	2127109-84-4	MDL No. :	MFCD32197240
Formula :	C20H17N9	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XPLZTJWZDBFWDE-UHFFFAOYSA-N
M.W :	383.41	Pubchem ID :	130339268
Synonyms :	PF-06826647;Tyk2-IN-8;PF-6826647;compound 10	Chemical Name :	trans-3-(Cyanomethyl)-3-(4-(6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl)-1H-pyrazol-1-yl)cyclobutanecarbonitrile

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	104.06
TPSA :	113.41 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	-0.37
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	0.25
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	2.39 mg/ml ; 0.00624 mol/l
Class :	Soluble
Log S (Ali) :	-1.55
Solubility :	10.8 mg/ml ; 0.0283 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.54
Solubility :	0.0111 mg/ml ; 0.0000288 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.94

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H315-H319	Packing Group:
GHS Pictogram:

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