4-(Aminomethyl)pyridin-2-amine

Introduction

CAS No. :	199296-51-0	MDL No. :	MFCD06213870
Formula :	C6H9N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YKQKTLFFQSDTGM-UHFFFAOYSA-N
M.W :	123.16	Pubchem ID :	34176886
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.31
TPSA :	64.93 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) :	-7.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.91
Log Po/w (XLOGP3) :	-0.95
Log Po/w (WLOGP) :	-0.02
Log Po/w (MLOGP) :	-0.34
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	-0.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.43
Solubility :	45.5 mg/ml ; 0.369 mol/l
Class :	Very soluble
Log S (Ali) :	0.07
Solubility :	145.0 mg/ml ; 1.18 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.67
Solubility :	2.66 mg/ml ; 0.0216 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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