3,3',5,5'-Tetramethyl-[1,1'-biphenyl]-4,4'-diamine dihydrochloride xhydrate

Introduction

CAS No. :	207738-08-7	MDL No. :	MFCD00150104
Formula :	C16H20N2.2HCl.xH2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	294.82 (monohydrous basis)	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	3.0
Molar Refractivity :	90.56
TPSA :	61.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.97
Log Po/w (WLOGP) :	4.51
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	4.03
Consensus Log Po/w :	3.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.55
Solubility :	0.00837 mg/ml ; 0.0000284 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.96
Solubility :	0.00325 mg/ml ; 0.000011 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.75
Solubility :	0.000522 mg/ml ; 0.00000177 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

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

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