2,2-Difluorocyclopropylamine hydrochloride

Introduction

CAS No. :	105614-25-3	MDL No. :	MFCD07777150
Formula :	C3H6ClF2N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WSSNWLHFBOKGGL-UHFFFAOYSA-N
M.W :	129.54	Pubchem ID :	20161313
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	24.23
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 :	Yes
Log Kp (skin permeation) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.95
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.24
Solubility :	7.43 mg/ml ; 0.0573 mol/l
Class :	Very soluble
Log S (Ali) :	-1.08
Solubility :	10.7 mg/ml ; 0.0825 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.58
Solubility :	34.4 mg/ml ; 0.265 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

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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