4-Methyldiphenylamine

Introduction

CAS No. :	620-84-8	MDL No. :	MFCD00092921
Formula :	C13H13N	Boiling Point :	No data available
Linear Structure Formula :	NH(C6H5)2CH2	InChI Key :	AGHYMXKKEXDUTA-UHFFFAOYSA-N
M.W :	183.25	Pubchem ID :	12109
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.95
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) :	-4.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	3.86
Log Po/w (WLOGP) :	3.74
Log Po/w (MLOGP) :	3.61
Log Po/w (SILICOS-IT) :	3.24
Consensus Log Po/w :	3.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.91
Solubility :	0.0225 mg/ml ; 0.000123 mol/l
Class :	Soluble
Log S (Ali) :	-3.81
Solubility :	0.0284 mg/ml ; 0.000155 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.35
Solubility :	0.000813 mg/ml ; 0.00000444 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.42

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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