2-Methylbenzo[d]oxazol-6-amine

Introduction

CAS No. :	5676-60-8	MDL No. :	MFCD03791181
Formula :	C8H8N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NNHTUFOCRUBQCF-UHFFFAOYSA-N
M.W :	148.16	Pubchem ID :	590539
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.38
TPSA :	52.05 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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	1.73
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	0.749 mg/ml ; 0.00505 mol/l
Class :	Soluble
Log S (Ali) :	-2.18
Solubility :	0.979 mg/ml ; 0.00661 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.177 mg/ml ; 0.0012 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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