(R)-2-(4'-(4-(((1-(2-Chlorophenyl)ethoxy)carbonyl)amino)-3-methylisoxazol-5-yl)-[1,1'-biphenyl]-4-yl

Introduction

CAS No. :	1228690-19-4	MDL No. :	MFCD20486575
Formula :	C27H23ClN2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WWQTWEWAPUCDDZ-QGZVFWFLSA-N
M.W :	490.93	Pubchem ID :	46240292
Synonyms :		Chemical Name :	(R)-2-(4'-(4-(((1-(2-Chlorophenyl)ethoxy)carbonyl)amino)-3-methylisoxazol-5-yl)-[1,1'-biphenyl]-4-yl)acetic acid

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.15
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	133.98
TPSA :	101.66 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	5.62
Log Po/w (WLOGP) :	6.39
Log Po/w (MLOGP) :	3.8
Log Po/w (SILICOS-IT) :	5.74
Consensus Log Po/w :	4.98

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-6.32
Solubility :	0.000237 mg/ml ; 0.000000482 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.52
Solubility :	0.0000149 mg/ml ; 0.0000000303 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.58
Solubility :	0.000000129 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.55

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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