(3-((3S,4S)-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichlorophenyl)-5-methylpyrazin

Introduction

CAS No. :	2172651-73-7	MDL No. :	N/A
Formula :	C21H26Cl2N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IKUYEYLZXGGCRD-ORAYPTAESA-N
M.W :	437.36	Pubchem ID :	134183206
Synonyms :		Chemical Name :	(3-((3S,4S)-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl)-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl)methanol

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.52
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	118.68
TPSA :	84.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.52
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	3.85
Consensus Log Po/w :	2.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.23
Solubility :	0.0258 mg/ml ; 0.0000591 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.91
Solubility :	0.0539 mg/ml ; 0.000123 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.36
Solubility :	0.000192 mg/ml ; 0.00000044 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.92

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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