4,4-Dimethyltriphenylamine

Introduction

CAS No. :	20440-95-3	MDL No. :	MFCD00145004
Formula :	C20H19N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YWKKLBATUCJUHI-UHFFFAOYSA-N
M.W :	273.37	Pubchem ID :	88539
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.1
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	91.06
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.74
Log Po/w (XLOGP3) :	6.47
Log Po/w (WLOGP) :	5.77
Log Po/w (MLOGP) :	5.36
Log Po/w (SILICOS-IT) :	4.75
Consensus Log Po/w :	5.22

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.05
Solubility :	0.000245 mg/ml ; 0.000000897 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.33
Solubility :	0.000127 mg/ml ; 0.000000464 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.54
Solubility :	0.00000787 mg/ml ; 0.0000000288 mol/l
Class :	Poorly soluble

Medicinal Chemistry

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

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

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