5-Amino-2-(6-methylbenzo[d]oxazol-2-yl)phenol

Introduction

CAS No. :	313645-14-6	MDL No. :	MFCD00442228
Formula :	C14H12N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WCLVOVYJAPLNEZ-UHFFFAOYSA-N
M.W :	240.26	Pubchem ID :	762782
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.84
TPSA :	72.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	2.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.0586 mg/ml ; 0.000244 mol/l
Class :	Soluble
Log S (Ali) :	-3.92
Solubility :	0.0287 mg/ml ; 0.000119 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.89
Solubility :	0.00309 mg/ml ; 0.0000129 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.74

Signal Word:	Warning	Class:
Precautionary Statements:	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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