79667-91-7 2,2-Difluoroethanamine hydrochloride

Introduction

CAS No. :	79667-91-7	MDL No. :	MFCD04038283
Formula :	C2H6ClF2N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YSVKPVHTHFECBE-UHFFFAOYSA-N
M.W :	117.53	Pubchem ID :	18352163
Synonyms :		Chemical Name :	2,2-Difluoroethanamine hydrochloride

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	21.5
TPSA :	26.02 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) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	0.43
Consensus Log Po/w :	0.79

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.09
Solubility :	9.45 mg/ml ; 0.0804 mol/l
Class :	Very soluble
Log S (Ali) :	-1.07
Solubility :	9.93 mg/ml ; 0.0845 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.42
Solubility :	45.1 mg/ml ; 0.384 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312+P330-P302+P352+P312-P304+P340+P312	UN#:
Hazard Statements:	H302+H312+H332	Packing Group:
GHS Pictogram:

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