2-((4-Chloro-6-((2,3-dimethylphenyl)amino)pyrimidin-2-yl)thio)acetic acid

Introduction

CAS No. :	50892-23-4	MDL No. :	MFCD00191335
Formula :	C14H14ClN3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SZRPDCCEHVWOJX-UHFFFAOYSA-N
M.W :	323.80	Pubchem ID :	5694
Synonyms :	Wy-14643;NSC 310038	Chemical Name :	2-((4-Chloro-6-((2,3-dimethylphenyl)amino)pyrimidin-2-yl)thio)acetic acid

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.21
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	84.82
TPSA :	100.41 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	4.21
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	3.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.59
Solubility :	0.00827 mg/ml ; 0.0000255 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.03
Solubility :	0.000303 mg/ml ; 0.000000936 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.48
Solubility :	0.00108 mg/ml ; 0.00000333 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.77

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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