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

Introduction

CAS No. :	177036-94-1	MDL No. :	MFCD08672619
Formula :	C22H22N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OUJTZYPIHDYQMC-LJQANCHMSA-N
M.W :	378.42	Pubchem ID :	6918493
Synonyms :	LU 208075;BSF 208075;pulmonext.;Volibris;Ambrisentan. trade name Letairis	Chemical Name :	(S)-2-((4,6-Dimethylpyrimidin-2-yl)oxy)-3-methoxy-3,3-diphenylpropanoic acid

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.23
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	104.59
TPSA :	81.54 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) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	3.8
Log Po/w (WLOGP) :	3.41
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	3.87
Consensus Log Po/w :	3.18

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 :	0.00964 mg/ml ; 0.0000255 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.21
Solubility :	0.00235 mg/ml ; 0.00000621 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.74
Solubility :	0.0000689 mg/ml ; 0.000000182 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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