2-(Benzo[d]oxazol-2-yl)-2-methylpropanenitrile

Introduction

CAS No. :	157763-81-0	MDL No. :	MFCD08166396
Formula :	C11H10N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VNMKWZBURQHRLC-UHFFFAOYSA-N
M.W :	186.21	Pubchem ID :	34177945
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.27
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.03
TPSA :	49.82 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) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	2.63
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	2.51
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.9
Solubility :	0.232 mg/ml ; 0.00125 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.16 mg/ml ; 0.000857 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.82
Solubility :	0.0279 mg/ml ; 0.00015 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

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

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