(S)-2-(6-((2',6'-Dimethyl-4'-(3-(methylsulfonyl)propoxy)-[1,1'-biphenyl]-3-yl)methoxy)-2,3-dihydrobe

Introduction

CAS No. :	1000413-72-8	MDL No. :	MFCD18251445
Formula :	C29H32O7S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BZCALJIHZVNMGJ-HSZRJFAPSA-N
M.W :	524.63	Pubchem ID :	24857286
Synonyms :	Tak-875	Chemical Name :	(S)-2-(6-((2',6'-Dimethyl-4'-(3-(methylsulfonyl)propoxy)-[1,1'-biphenyl]-3-yl)methoxy)-2,3-dihydrobenzofuran-3-yl)acetic acid

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.34
Num. rotatable bonds :	11
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	143.4
TPSA :	107.51 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.65
Log Po/w (XLOGP3) :	4.74
Log Po/w (WLOGP) :	6.24
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	6.07
Consensus Log Po/w :	4.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.71
Solubility :	0.00102 mg/ml ; 0.00000194 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.73
Solubility :	0.0000982 mg/ml ; 0.000000187 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.25
Solubility :	0.000000294 mg/ml ; 0.0000000006 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.54

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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