(5-Methylpyridin-2-yl)methanamine

Introduction

CAS No. :	45715-08-0	MDL No. :	MFCD08752541
Formula :	C7H10N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NXTVBKWLOZSCQE-UHFFFAOYSA-N
M.W :	122.17	Pubchem ID :	11423586
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.88
TPSA :	38.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	0.11
Log Po/w (WLOGP) :	0.7
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	9.84 mg/ml ; 0.0805 mol/l
Class :	Very soluble
Log S (Ali) :	-0.48
Solubility :	40.2 mg/ml ; 0.329 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.41
Solubility :	0.474 mg/ml ; 0.00388 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.32

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310+P330-P302+P352-P304+P340+P312-P305+P351+P338+P310-P332+P313-P362-P403+P233-P405-P501	UN#:	2922
Hazard Statements:	H301-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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