(E)-Methyl 2-(2-((6-chloropyrimidin-4-yl)oxy)phenyl)-3-methoxyacrylate

Introduction

CAS No. :	131860-97-4	MDL No. :	MFCD13194671
Formula :	C15H13ClN2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YRYZZSRRDCTETP-DHZHZOJOSA-N
M.W :	320.73	Pubchem ID :	11782200
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.44
TPSA :	70.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	3.08
Log Po/w (MLOGP) :	1.42
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.306 mg/ml ; 0.000954 mol/l
Class :	Soluble
Log S (Ali) :	-2.98
Solubility :	0.333 mg/ml ; 0.00104 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.8
Solubility :	0.00509 mg/ml ; 0.0000159 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.94

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280	UN#:
Hazard Statements:	H317	Packing Group:
GHS Pictogram:

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