5-(4-(4-(Prop-2-yn-1-yloxy)benzoyl)phenoxy)pentanoic acid

Introduction

CAS No. :	2140866-79-9	MDL No. :	MFCD30749153
Formula :	C21H20O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PVDBYWSDYKTIBJ-UHFFFAOYSA-N
M.W :	352.38	Pubchem ID :	129316442
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	98.08
TPSA :	72.83 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 :	Yes
Log Kp (skin permeation) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.26
Log Po/w (XLOGP3) :	3.53
Log Po/w (WLOGP) :	3.64
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	4.56
Consensus Log Po/w :	3.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.93
Solubility :	0.0414 mg/ml ; 0.000117 mol/l
Class :	Soluble
Log S (Ali) :	-4.74
Solubility :	0.00636 mg/ml ; 0.000018 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.78
Solubility :	0.000581 mg/ml ; 0.00000165 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.72

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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