3-Methylisoxazole

Introduction

CAS No. :	30842-90-1	MDL No. :	MFCD00020814
Formula :	C4H5NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CUMCMYMKECWGHO-UHFFFAOYSA-N
M.W :	83.09	Pubchem ID :	96098
Synonyms :

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	21.47
TPSA :	26.03 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) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	0.77
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	-0.06
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.46
Solubility :	2.9 mg/ml ; 0.0349 mol/l
Class :	Very soluble
Log S (Ali) :	-0.9
Solubility :	10.5 mg/ml ; 0.127 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.51
Solubility :	2.55 mg/ml ; 0.0307 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅱ
GHS Pictogram:

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