4-(4-Phenylbutoxy)benzoic acid

Introduction

CAS No. :	30131-16-9	MDL No. :	MFCD07787608
Formula :	C17H18O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XWCWFMQMZZPALR-UHFFFAOYSA-N
M.W :	270.32	Pubchem ID :	11043825
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.8
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	4.99
Log Po/w (WLOGP) :	3.79
Log Po/w (MLOGP) :	3.55
Log Po/w (SILICOS-IT) :	3.91
Consensus Log Po/w :	3.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.64
Solubility :	0.00617 mg/ml ; 0.0000228 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.71
Solubility :	0.000531 mg/ml ; 0.00000197 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.65
Solubility :	0.000608 mg/ml ; 0.00000225 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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