(S)-2-((4,6-Dimethoxypyrimidin-2-yl)oxy)-3-methoxy-3,3-diphenylpropanoic acid

Introduction

CAS No. :	171714-84-4	MDL No. :	MFCD00949063
Formula :	C22H22N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FEJVSJIALLTFRP-LJQANCHMSA-N
M.W :	410.42	Pubchem ID :	177236
Synonyms :	Lu-135252;HMR 4005	Chemical Name :	(S)-2-((4,6-Dimethoxypyrimidin-2-yl)oxy)-3-methoxy-3,3-diphenylpropanoic acid

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.23
Num. rotatable bonds :	9
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	107.64
TPSA :	100.0 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.92
Log Po/w (XLOGP3) :	3.61
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.51
Solubility :	0.0127 mg/ml ; 0.000031 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.4
Solubility :	0.00164 mg/ml ; 0.00000401 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.19
Solubility :	0.000263 mg/ml ; 0.00000064 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.04

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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