3-(4-((4-Fluoro-4'-methyl-[1,1'-biphenyl]-2-yl)methoxy)phenyl)propanoic acid

Introduction

CAS No. :	1374516-07-0	MDL No. :	MFCD22421654
Formula :	C23H21FO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LPGBXHWIQNZEJB-UHFFFAOYSA-N
M.W :	364.41	Pubchem ID :	57522038
Synonyms :		Chemical Name :	3-(4-((4-Fluoro-4'-methyl-[1,1'-biphenyl]-2-yl)methoxy)phenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.17
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	104.13
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.0
Log Po/w (XLOGP3) :	5.24
Log Po/w (WLOGP) :	5.67
Log Po/w (MLOGP) :	4.78
Log Po/w (SILICOS-IT) :	6.12
Consensus Log Po/w :	4.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.43
Solubility :	0.00135 mg/ml ; 0.0000037 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.97
Solubility :	0.000394 mg/ml ; 0.00000108 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.38
Solubility :	0.00000153 mg/ml ; 0.0000000042 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.78

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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