(6-Chloropyridin-2-yl)methanamine dihydrochloride

Introduction

CAS No. :	1557921-62-6	MDL No. :	MFCD11046128
Formula :	C6H9Cl3N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DQVXBCFIWAORLA-UHFFFAOYSA-N
M.W :	215.51	Pubchem ID :	70701100
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	50.85
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) :	-9.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-2.96
Log Po/w (WLOGP) :	2.65
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	1.61
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) :	0.35
Solubility :	484.0 mg/ml ; 2.24 mol/l
Class :	Highly soluble
Log S (Ali) :	2.7
Solubility :	109000.0 mg/ml ; 505.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.47 mg/ml ; 0.00218 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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