2-(3,5-Dichlorophenyl)benzo[d]oxazole-6-carboxylic acid

Introduction

CAS No. :	594839-88-0	MDL No. :	MFCD16621109
Formula :	C14H7Cl2NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TXEIIPDJKFWEEC-UHFFFAOYSA-N
M.W :	308.12	Pubchem ID :	11001318
Synonyms :	PF-06291826	Chemical Name :	2-(3,5-Dichlorophenyl)benzo[d]oxazole-6-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.42
TPSA :	63.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	4.21
Log Po/w (WLOGP) :	4.5
Log Po/w (MLOGP) :	3.39
Log Po/w (SILICOS-IT) :	4.05
Consensus Log Po/w :	3.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.83
Solubility :	0.0046 mg/ml ; 0.0000149 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.25
Solubility :	0.00173 mg/ml ; 0.00000563 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.02
Solubility :	0.000292 mg/ml ; 0.000000948 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

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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