(3-(Benzyloxy)isoxazol-5-yl)methanol

Introduction

CAS No. :	123320-44-5	MDL No. :	MFCD23135734
Formula :	C11H11NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HHYMUVTUFJYDSQ-UHFFFAOYSA-N
M.W :	205.21	Pubchem ID :	5324208
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.18
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.61
TPSA :	55.49 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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	1.44
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	1.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	1.23 mg/ml ; 0.00599 mol/l
Class :	Soluble
Log S (Ali) :	-2.09
Solubility :	1.68 mg/ml ; 0.0082 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.74
Solubility :	0.0376 mg/ml ; 0.000183 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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