3-(Benzyloxy)-4-methylaniline

Introduction

CAS No. :	219492-12-3	MDL No. :	MFCD04973042
Formula :	C14H15NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TZWRMTAIHRIAFC-UHFFFAOYSA-N
M.W :	213.28	Pubchem ID :	2794625
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.79
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.39
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	3.01
Log Po/w (MLOGP) :	2.95
Log Po/w (SILICOS-IT) :	3.16
Consensus Log Po/w :	2.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.45
Solubility :	0.0751 mg/ml ; 0.000352 mol/l
Class :	Soluble
Log S (Ali) :	-3.48
Solubility :	0.0711 mg/ml ; 0.000333 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.09
Solubility :	0.00172 mg/ml ; 0.00000805 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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