[2,2'-Bipyridine]-4,4'-diamine

Introduction

CAS No. :	18511-69-8	MDL No. :	MFCD08704188
Formula :	C10H10N4	Boiling Point :	-
Linear Structure Formula :	(NH2)2C10H6N2	InChI Key :	WTHJTVKLMSJXEV-UHFFFAOYSA-N
M.W :	186.21	Pubchem ID :	191515
Synonyms :		Chemical Name :	[2,2'-Bipyridine]-4,4'-diamine

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.28
TPSA :	77.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	0.12
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	-0.28
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	0.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	4.28 mg/ml ; 0.023 mol/l
Class :	Very soluble
Log S (Ali) :	-1.31
Solubility :	9.12 mg/ml ; 0.049 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.45
Solubility :	0.0656 mg/ml ; 0.000352 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

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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