2-Methylbenzo[d]oxazol-5-ol

Introduction

CAS No. :	23997-94-6	MDL No. :	MFCD11111705
Formula :	C8H7NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VWFUDKCJVNWDPI-UHFFFAOYSA-N
M.W :	149.15	Pubchem ID :	10888073
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.0
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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	1.87
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.46 mg/ml ; 0.00309 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	0.593 mg/ml ; 0.00397 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.293 mg/ml ; 0.00196 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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