5-((5-(2-(3-Aminopropoxy)-6-methoxyphenyl)-1H-pyrazol-3-yl)amino)pyrazine-2-carbonitrile dihydrochlo

Introduction

CAS No. :	1234015-54-3	MDL No. :	MFCD27918637
Formula :	C18H21Cl2N7O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KMEIPKXRCJTZBZ-UHFFFAOYSA-N
M.W :	438.31	Pubchem ID :	46700755
Synonyms :	LY2606368 dihydrochloride;LY2606368;Prexasertib HCl;Prexasertib dihydrochloride	Chemical Name :	5-((5-(2-(3-Aminopropoxy)-6-methoxyphenyl)-1H-pyrazol-3-yl)amino)pyrazine-2-carbonitrile dihydrochloride

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.22
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	113.11
TPSA :	134.76 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	3.82
Log Po/w (MLOGP) :	-0.25
Log Po/w (SILICOS-IT) :	2.15
Consensus Log Po/w :	1.74

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.33
Solubility :	0.0206 mg/ml ; 0.000047 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.45
Solubility :	0.00155 mg/ml ; 0.00000353 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.34
Solubility :	0.000202 mg/ml ; 0.000000461 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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