62348-13-4 Isoxazole-5-carbonyl chloride

Introduction

CAS No. :	62348-13-4	MDL No. :	MFCD00067868
Formula :	C4H2ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NASLINFISOTVJJ-UHFFFAOYSA-N
M.W :	131.52	Pubchem ID :	2736707
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 :	26.69
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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	-0.36
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.81
Solubility :	2.02 mg/ml ; 0.0153 mol/l
Class :	Very soluble
Log S (Ali) :	-1.71
Solubility :	2.55 mg/ml ; 0.0194 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.77
Solubility :	2.25 mg/ml ; 0.0171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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