(S)-3-(4-(1-(3,5-Dimethyl-4-(4-(trifluoromethyl)-1H-pyrazol-1-yl)phenoxy)butyl)benzamido)propanoic a

Introduction

CAS No. :	1393124-08-7	MDL No. :	MFCD30343861
Formula :	C26H28F3N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IBDYYOQKQCCSDP-QFIPXVFZSA-N
M.W :	503.51	Pubchem ID :	60151939
Synonyms :	glucagon receptor antagonists-4;GCGR Antagonist IV;PF-6291874;Glucagon Receptor Antagonist 4	Chemical Name :	(S)-3-(4-(1-(3,5-Dimethyl-4-(4-(trifluoromethyl)-1H-pyrazol-1-yl)phenoxy)butyl)benzamido)propanoic acid

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.35
Num. rotatable bonds :	12
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	128.28
TPSA :	93.45 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) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.97
Log Po/w (XLOGP3) :	5.03
Log Po/w (WLOGP) :	6.46
Log Po/w (MLOGP) :	3.63
Log Po/w (SILICOS-IT) :	5.45
Consensus Log Po/w :	4.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.69
Solubility :	0.00103 mg/ml ; 0.00000205 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.73
Solubility :	0.0000931 mg/ml ; 0.000000185 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.09
Solubility :	0.00000407 mg/ml ; 0.0000000081 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.84

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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