N1-(Pyridin-2-yl)ethane-1,2-diamine

Introduction

CAS No. :	74764-17-3	MDL No. :	MFCD04039672
Formula :	C7H11N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TYHXIJJQIJKFSO-UHFFFAOYSA-N
M.W :	137.18	Pubchem ID :	410428
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.06
TPSA :	50.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	0.13
Log Po/w (WLOGP) :	0.26
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	0.48
Consensus Log Po/w :	0.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.02
Solubility :	13.1 mg/ml ; 0.0958 mol/l
Class :	Very soluble
Log S (Ali) :	-0.76
Solubility :	24.1 mg/ml ; 0.175 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.5
Solubility :	0.437 mg/ml ; 0.00318 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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