2-(2,8-Dimethylimidazo[1,2-b]pyridazin-6-yl)-7-(4,7-diazaspiro[2.5]octan-7-yl)-4H-pyrido[1,2-a]pyrim

Introduction

CAS No. :	1825352-65-5	MDL No. :	MFCD31657372
Formula :	C22H23N7O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ASKZRYGFUPSJPN-UHFFFAOYSA-N
M.W :	401.46	Pubchem ID :	118513932
Synonyms :	RG7916;RO7034067;RO703406;Evrysdi	Chemical Name :	2-(2,8-Dimethylimidazo[1,2-b]pyridazin-6-yl)-7-(4,7-diazaspiro[2.5]octan-7-yl)-4H-pyrido[1,2-a]pyrimidin-4-one

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	122.27
TPSA :	79.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.67
Log Po/w (XLOGP3) :	0.52
Log Po/w (WLOGP) :	1.14
Log Po/w (MLOGP) :	2.04
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.408 mg/ml ; 0.00102 mol/l
Class :	Soluble
Log S (Ali) :	-1.77
Solubility :	6.86 mg/ml ; 0.0171 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-5.97
Solubility :	0.000425 mg/ml ; 0.00000106 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.96

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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