4-Methyl-5-(2-((4-morpholinophenyl)amino)pyrimidin-4-yl)thiazol-2-amine

Introduction

CAS No. :	693228-63-6	MDL No. :	MFCD14155805
Formula :	C18H20N6OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GPSZYOIFQZPWEJ-UHFFFAOYSA-N
M.W :	368.46	Pubchem ID :	6420138
Synonyms :		Chemical Name :	4-Methyl-5-(2-((4-morpholinophenyl)amino)pyrimidin-4-yl)thiazol-2-amine

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.28
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	107.78
TPSA :	117.43 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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	2.61
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	2.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.99
Solubility :	0.0378 mg/ml ; 0.000103 mol/l
Class :	Soluble
Log S (Ali) :	-4.73
Solubility :	0.00693 mg/ml ; 0.0000188 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.8
Solubility :	0.000588 mg/ml ; 0.0000016 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.47

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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