3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-oxo-2,3-dihydrobenzo[d]isoxazol-6-yl)methoxy)phenyl

Introduction

CAS No. :	530141-72-1	MDL No. :	MFCD28053483
Formula :	C29H27NO8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DALCQQSLNPLQFZ-UHFFFAOYSA-N
M.W :	517.53	Pubchem ID :	23626877
Synonyms :		Chemical Name :	3-(5-(4-(Cyclopentyloxy)-2-hydroxybenzoyl)-2-((3-oxo-2,3-dihydrobenzo[d]isoxazol-6-yl)methoxy)phenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.28
Num. rotatable bonds :	10
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	139.67
TPSA :	139.06 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.4
Log Po/w (XLOGP3) :	5.14
Log Po/w (WLOGP) :	4.82
Log Po/w (MLOGP) :	2.79
Log Po/w (SILICOS-IT) :	5.62
Consensus Log Po/w :	4.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.04
Solubility :	0.000477 mg/ml ; 0.000000921 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.81
Solubility :	0.0000081 mg/ml ; 0.0000000157 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.26
Solubility :	0.00000286 mg/ml ; 0.0000000055 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.11

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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