3-Bromoisoxazole-5-carbaldehyde

Introduction

CAS No. :	220780-57-4	MDL No. :	MFCD09834813
Formula :	C4H2BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RXGNLDFDLLMAJZ-UHFFFAOYSA-N
M.W :	175.97	Pubchem ID :	14880838
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.59
TPSA :	43.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	1.19
Log Po/w (WLOGP) :	1.25
Log Po/w (MLOGP) :	-0.17
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	1.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	1.47 mg/ml ; 0.00837 mol/l
Class :	Soluble
Log S (Ali) :	-1.69
Solubility :	3.58 mg/ml ; 0.0204 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	1.62 mg/ml ; 0.0092 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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