N-(4-Methoxybenzyl)aniline

Introduction

CAS No. :	3526-43-0	MDL No. :	MFCD00025831
Formula :	C14H15NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WRDZMZGYHVUYRU-UHFFFAOYSA-N
M.W :	213.28	Pubchem ID :	408377
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.73
TPSA :	21.26 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) :	-5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.69
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	2.96
Log Po/w (MLOGP) :	2.95
Log Po/w (SILICOS-IT) :	3.09
Consensus Log Po/w :	2.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.0837 mg/ml ; 0.000392 mol/l
Class :	Soluble
Log S (Ali) :	-3.21
Solubility :	0.13 mg/ml ; 0.00061 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.5
Solubility :	0.000667 mg/ml ; 0.00000313 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.24

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

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