2-(Benzyloxy)aniline

Introduction

CAS No. :	20012-63-9	MDL No. :	MFCD03093873
Formula :	C13H13NO	Boiling Point :	-
Linear Structure Formula :	C6H5CH2OC6H4NH2	InChI Key :	PLPVLSBYYOWFKM-UHFFFAOYSA-N
M.W :	199.25	Pubchem ID :	240548
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.83
TPSA :	35.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	2.68
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.133 mg/ml ; 0.000666 mol/l
Class :	Soluble
Log S (Ali) :	-3.1
Solubility :	0.157 mg/ml ; 0.000788 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.71
Solubility :	0.00393 mg/ml ; 0.0000197 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

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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