Benzo[d]isoxazol-3-ol

Introduction

CAS No. :	21725-69-9	MDL No. :	MFCD00125030
Formula :	C7H5NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QLDQYRDCPNBPII-UHFFFAOYSA-N
M.W :	135.12	Pubchem ID :	210830
Synonyms :		Chemical Name :	Benzo[d]isoxazol-3-ol

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.03
TPSA :	46.26 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) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.535 mg/ml ; 0.00396 mol/l
Class :	Soluble
Log S (Ali) :	-2.27
Solubility :	0.732 mg/ml ; 0.00542 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	0.666 mg/ml ; 0.00493 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

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

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