(3-((6-(2-Methoxyphenyl)pyrimidin-4-yl)amino)phenyl)methanesulfonamide

Introduction

CAS No. :	1073485-20-7	MDL No. :
Formula :	C18H18N4O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GGQCIOOSELPMBB-UHFFFAOYSA-N
M.W :	370.43	Pubchem ID :	25104564
Synonyms :		Chemical Name :	(3-((6-(2-Methoxyphenyl)pyrimidin-4-yl)amino)phenyl)methanesulfonamide

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.11
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	100.14
TPSA :	115.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.65
Solubility :	0.0838 mg/ml ; 0.000226 mol/l
Class :	Soluble
Log S (Ali) :	-4.27
Solubility :	0.0198 mg/ml ; 0.0000535 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.78
Solubility :	0.0000611 mg/ml ; 0.000000165 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.04

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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