2,2'-Dimethyl-[1,1'-biphenyl]-4,4'-diamine

Introduction

CAS No. :	84-67-3	MDL No. :	MFCD02269175
Formula :	C14H16N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QYIMZXITLDTULQ-UHFFFAOYSA-N
M.W :	212.29	Pubchem ID :	66537
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.62
TPSA :	52.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	2.92
Log Po/w (WLOGP) :	3.15
Log Po/w (MLOGP) :	2.95
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	2.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.0695 mg/ml ; 0.000327 mol/l
Class :	Soluble
Log S (Ali) :	-3.67
Solubility :	0.045 mg/ml ; 0.000212 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.98
Solubility :	0.00223 mg/ml ; 0.0000105 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

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

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