N-Methylpyridin-3-amine

Introduction

CAS No. :	18364-47-1	MDL No. :	MFCD01418130
Formula :	C6H8N2	Boiling Point :	No data available
Linear Structure Formula :	C5H4N(NHCH3)	InChI Key :	DBGFNLVRAFYZBI-UHFFFAOYSA-N
M.W :	108.14	Pubchem ID :	140376
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.54
TPSA :	24.92 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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	0.93
Log Po/w (MLOGP) :	0.13
Log Po/w (SILICOS-IT) :	1.08
Consensus Log Po/w :	0.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	3.2 mg/ml ; 0.0296 mol/l
Class :	Very soluble
Log S (Ali) :	-0.95
Solubility :	12.2 mg/ml ; 0.113 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	0.434 mg/ml ; 0.00401 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H317-H319	Packing Group:
GHS Pictogram:

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