4,4-Bis(4-fluorophenyl)butanoic acid

Introduction

CAS No. :	20662-52-6	MDL No. :	MFCD00128072
Formula :	C16H14F2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CZNWJIAAVVXYFS-UHFFFAOYSA-N
M.W :	276.28	Pubchem ID :	88637
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.0
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.44
Log Po/w (XLOGP3) :	3.69
Log Po/w (WLOGP) :	4.8
Log Po/w (MLOGP) :	4.43
Log Po/w (SILICOS-IT) :	4.53
Consensus Log Po/w :	3.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.99
Solubility :	0.0282 mg/ml ; 0.000102 mol/l
Class :	Soluble
Log S (Ali) :	-4.16
Solubility :	0.019 mg/ml ; 0.0000686 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.7
Solubility :	0.000547 mg/ml ; 0.00000198 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338	UN#:	3261
Hazard Statements:	H302-H315-H318	Packing Group:	Ⅲ
GHS Pictogram:

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