Pyridin-2-ylmethanamine

Introduction

CAS No. :	3731-51-9	MDL No. :	MFCD00006360
Formula :	C6H8N2	Boiling Point :	No data available
Linear Structure Formula :	C5H4N(CH2)NH2	InChI Key :	WOXFMYVTSLAQMO-UHFFFAOYSA-N
M.W :	108.14	Pubchem ID :	19509
Synonyms :		Chemical Name :	Pyridin-2-ylmethanamine

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.91
TPSA :	38.91 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) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	-0.21
Log Po/w (WLOGP) :	0.39
Log Po/w (MLOGP) :	-0.14
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.87
Solubility :	14.7 mg/ml ; 0.136 mol/l
Class :	Very soluble
Log S (Ali) :	-0.15
Solubility :	76.5 mg/ml ; 0.707 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.0
Solubility :	1.07 mg/ml ; 0.00991 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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