Di(pyridin-2-yl)amine

Introduction

CAS No. :	1202-34-2	MDL No. :	MFCD00006247
Formula :	C10H9N3	Boiling Point :	-
Linear Structure Formula :	C5H4NNHNH4C5	InChI Key :	HMMPCBAWTWYFLR-UHFFFAOYSA-N
M.W :	171.20	Pubchem ID :	14547
Synonyms :		Chemical Name :	Di(pyridin-2-yl)amine

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.58
TPSA :	37.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.337 mg/ml ; 0.00197 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	0.666 mg/ml ; 0.00389 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.0104 mg/ml ; 0.000061 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

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

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