4-(5-(4-(Pentyloxy)phenyl)isoxazol-3-yl)benzoic acid

Introduction

CAS No. :	179162-55-1	MDL No. :	MFCD20267356
Formula :	C21H21NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PDTXSIGPZDVVIX-UHFFFAOYSA-N
M.W :	351.40	Pubchem ID :	9975224
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.24
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	100.05
TPSA :	72.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.12
Log Po/w (XLOGP3) :	4.98
Log Po/w (WLOGP) :	5.28
Log Po/w (MLOGP) :	3.02
Log Po/w (SILICOS-IT) :	4.89
Consensus Log Po/w :	4.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.11
Solubility :	0.00272 mg/ml ; 0.00000773 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.24
Solubility :	0.000201 mg/ml ; 0.000000572 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.35
Solubility :	0.0000156 mg/ml ; 0.0000000444 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.23

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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