Ethyl 5-chloro-3-methylisoxazole-4-carboxylate

Introduction

CAS No. :	3356-94-3	MDL No. :	MFCD11557159
Formula :	C7H8ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UGTFATLKCZMRGT-UHFFFAOYSA-N
M.W :	189.60	Pubchem ID :	12793479
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.57
TPSA :	52.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	1.82

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	0.838 mg/ml ; 0.00442 mol/l
Class :	Soluble
Log S (Ali) :	-2.67
Solubility :	0.402 mg/ml ; 0.00212 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.357 mg/ml ; 0.00188 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.78

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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