(3,5-difluoropyridin-2-yl)methanamine dihydrochloride

Introduction

CAS No. :	1204298-48-5	MDL No. :	MFCD12827699
Formula :	C6H8Cl2F2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PSLBYBLVOWTECG-UHFFFAOYSA-N
M.W :	217.04	Pubchem ID :	51342069
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.76
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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	3.11
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	1.81
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.742 mg/ml ; 0.00342 mol/l
Class :	Soluble
Log S (Ali) :	-1.98
Solubility :	2.29 mg/ml ; 0.0106 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.539 mg/ml ; 0.00248 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

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

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