2-(3-(3-((2-Chloro-3-(trifluoromethyl)benzyl)(2,2-diphenylethyl)amino)propoxy)phenyl)acetic acid hyd

Introduction

CAS No. :	405911-17-3	MDL No. :
Formula :	C33H32Cl2F3NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NMPUWJFHNOUNQU-UHFFFAOYSA-N
M.W :	618.51	Pubchem ID :	16078973
Synonyms :	GW 3965 (hydrochloride);GW3965 HCl	Chemical Name :	2-(3-(3-((2-Chloro-3-(trifluoromethyl)benzyl)(2,2-diphenylethyl)amino)propoxy)phenyl)acetic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.24
Num. rotatable bonds :	14
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	161.85
TPSA :	49.77 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.69
Log Po/w (WLOGP) :	9.89
Log Po/w (MLOGP) :	6.49
Log Po/w (SILICOS-IT) :	8.49
Consensus Log Po/w :	6.31

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.39
Solubility :	0.0000253 mg/ml ; 0.0000000409 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.54
Solubility :	0.0000179 mg/ml ; 0.0000000289 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-12.1
Solubility :	0.0000000005 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.28

Signal Word:	Danger	Class:	8
Precautionary Statements:	P273-P280-P301+P312+P330-P305+P351+P338+P310	UN#:	1759
Hazard Statements:	H302-H318-H413	Packing Group:	Ⅲ
GHS Pictogram:

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