N-Benzylidene-4-methoxyaniline

Introduction

CAS No. :	783-08-4	MDL No. :	MFCD00025797
Formula :	C14H13NO	Boiling Point :	-
Linear Structure Formula :	CHN(C6H4OCH3)C6H5	InChI Key :	LKHMZCUKGPUKEA-UHFFFAOYSA-N
M.W :	211.26	Pubchem ID :	262162
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.63
TPSA :	21.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	2.79
Log Po/w (WLOGP) :	3.45
Log Po/w (MLOGP) :	2.87
Log Po/w (SILICOS-IT) :	3.88
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.115 mg/ml ; 0.000544 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.266 mg/ml ; 0.00126 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.14
Solubility :	0.00152 mg/ml ; 0.00000721 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

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

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