3,5-Dimethylisoxazol-4-ol

Introduction

CAS No. :	13054-62-1	MDL No. :	MFCD00971938
Formula :	C5H7NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WESPSRWVKAUXKP-UHFFFAOYSA-N
M.W :	113.11	Pubchem ID :	58001925
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.46
TPSA :	46.26 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) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	0.81
Log Po/w (WLOGP) :	1.0
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	0.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	3.46 mg/ml ; 0.0306 mol/l
Class :	Very soluble
Log S (Ali) :	-1.36
Solubility :	4.9 mg/ml ; 0.0433 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.38
Solubility :	4.73 mg/ml ; 0.0418 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P280-P305+P351+P338-P310-P330-P403-P501	UN#:	1759
Hazard Statements:	H302-H318-H412	Packing Group:	Ⅲ
GHS Pictogram:

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