(R,R)-Bis(alpha-methylbenzyl)amine Hydrochloride

Introduction

CAS No. :	82398-30-9	MDL No. :	MFCD00216672
Formula :	C16H20ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZBQCLJZOKDRAOW-DTPOWOMPSA-N
M.W :	261.79	Pubchem ID :	12353075
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.08
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.39
Log Po/w (WLOGP) :	4.25
Log Po/w (MLOGP) :	4.09
Log Po/w (SILICOS-IT) :	3.83
Consensus Log Po/w :	3.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.46
Solubility :	0.00912 mg/ml ; 0.0000348 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.36
Solubility :	0.0114 mg/ml ; 0.0000437 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.84
Solubility :	0.000375 mg/ml ; 0.00000143 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

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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