rel-(2S,6R)-2,6-Dimethyl-4-(6-(5-(1-methylcyclopropoxy)-1H-indazol-3-yl)pyrimidin-4-yl)morpholine

Introduction

CAS No. :	1627091-47-7	MDL No. :	MFCD30536362
Formula :	C21H25N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ATUUNJCZCOMUKD-OKILXGFUSA-N
M.W :	379.46	Pubchem ID :	78319901
Synonyms :		Chemical Name :	rel-(2S,6R)-2,6-Dimethyl-4-(6-(5-(1-methylcyclopropoxy)-1H-indazol-3-yl)pyrimidin-4-yl)morpholine

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.48
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	111.3
TPSA :	76.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	3.19
Log Po/w (WLOGP) :	3.12
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	3.42
Consensus Log Po/w :	2.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.33
Solubility :	0.0176 mg/ml ; 0.0000463 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.46
Solubility :	0.0131 mg/ml ; 0.0000346 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.07
Solubility :	0.000324 mg/ml ; 0.000000855 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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