Bis(4-methoxybenzyl)amine hydrochloride

Introduction

CAS No. :	854391-95-0	MDL No. :	MFCD07170733
Formula :	C16H20ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BZIDDCTZNYMKMG-UHFFFAOYSA-N
M.W :	293.79	Pubchem ID :	17332682
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	83.45
TPSA :	30.49 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.53
Log Po/w (WLOGP) :	3.49
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	3.49
Consensus Log Po/w :	2.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.93
Solubility :	0.0342 mg/ml ; 0.000117 mol/l
Class :	Soluble
Log S (Ali) :	-3.85
Solubility :	0.0411 mg/ml ; 0.00014 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.04
Solubility :	0.000271 mg/ml ; 0.000000923 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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