4,4'-Dimethyldiphenylamine

Introduction

CAS No. :	620-93-9	MDL No. :	MFCD00059317
Formula :	C14H15N	Boiling Point :	No data available
Linear Structure Formula :	N(C6H4CH3)2H	InChI Key :	RHPVVNRNAHRJOQ-UHFFFAOYSA-N
M.W :	197.28	Pubchem ID :	69293
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.92
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	4.19
Log Po/w (WLOGP) :	4.05
Log Po/w (MLOGP) :	3.88
Log Po/w (SILICOS-IT) :	3.72
Consensus Log Po/w :	3.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.16
Solubility :	0.0136 mg/ml ; 0.0000687 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.15
Solubility :	0.0139 mg/ml ; 0.0000705 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.74
Solubility :	0.000356 mg/ml ; 0.0000018 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.52

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

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