19155-88-5 Benzo[c][1,2,5]oxadiazole-5-carboxylic acid

Introduction

CAS No. :	19155-88-5	MDL No. :	MFCD00276977
Formula :	C7H4N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WZUFYJFTOVGJJT-UHFFFAOYSA-N
M.W :	164.12	Pubchem ID :	2735454
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.76
TPSA :	76.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	0.92
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	2.68 mg/ml ; 0.0163 mol/l
Class :	Very soluble
Log S (Ali) :	-1.88
Solubility :	2.17 mg/ml ; 0.0132 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.91
Solubility :	2.04 mg/ml ; 0.0124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

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

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