89102-73-8 Isoxazol-3-ylmethanol

Introduction

CAS No. :	89102-73-8	MDL No. :	MFCD07778413
Formula :	C4H5NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GBCAGXLDCTZCCT-UHFFFAOYSA-N
M.W :	99.09	Pubchem ID :	12905096
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	22.63
TPSA :	46.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	-0.48
Log Po/w (WLOGP) :	0.01
Log Po/w (MLOGP) :	-0.94
Log Po/w (SILICOS-IT) :	0.77
Consensus Log Po/w :	0.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.61
Solubility :	24.1 mg/ml ; 0.243 mol/l
Class :	Very soluble
Log S (Ali) :	-0.02
Solubility :	93.6 mg/ml ; 0.945 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.99
Solubility :	10.2 mg/ml ; 0.103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

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

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