(R)-2-(4'-(3-Methyl-4-(((1-phenylethoxy)carbonyl)amino)isoxazol-5-yl)-[1,1'-biphenyl]-4-yl)acetic ac

Introduction

CAS No. :	1228690-36-5	MDL No. :	MFCD22665734
Formula :	C27H24N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LNDDRUPAICPXIN-GOSISDBHSA-N
M.W :	456.49	Pubchem ID :	46213949
Synonyms :	AM095	Chemical Name :	(R)-2-(4'-(3-Methyl-4-(((1-phenylethoxy)carbonyl)amino)isoxazol-5-yl)-[1,1'-biphenyl]-4-yl)acetic acid

Physicochemical Properties

Num. heavy atoms :	34
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 :	128.97
TPSA :	101.66 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.44
Log Po/w (XLOGP3) :	5.0
Log Po/w (WLOGP) :	5.74
Log Po/w (MLOGP) :	3.33
Log Po/w (SILICOS-IT) :	5.1
Consensus Log Po/w :	4.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.73
Solubility :	0.000856 mg/ml ; 0.00000188 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.87
Solubility :	0.0000609 mg/ml ; 0.000000133 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.0
Solubility :	0.000000455 mg/ml ; 0.000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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