N-((6-Chloropyridin-3-yl)methyl)ethanamine

Introduction

CAS No. :	120739-77-7	MDL No. :	MFCD09952027
Formula :	C8H11ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VLDUMLMCDDLHCN-UHFFFAOYSA-N
M.W :	170.64	Pubchem ID :	11137568
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.63
TPSA :	24.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	2.29
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	1.42 mg/ml ; 0.00832 mol/l
Class :	Soluble
Log S (Ali) :	-1.68
Solubility :	3.54 mg/ml ; 0.0208 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.88
Solubility :	0.0223 mg/ml ; 0.000131 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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