8,8-Difluoro-3-azabicyclo[3.2.1]octane hydrochloride

Introduction

CAS No. :	1779942-70-9	MDL No. :	MFCD28166299
Formula :	C7H12ClF2N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XYZIFKBGKWQVOP-UHFFFAOYSA-N
M.W :	183.63	Pubchem ID :	91663918
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	45.36
TPSA :	12.03 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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.04
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	1.74

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	1.0 mg/ml ; 0.00545 mol/l
Class :	Soluble
Log S (Ali) :	-1.92
Solubility :	2.2 mg/ml ; 0.012 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.94
Solubility :	2.13 mg/ml ; 0.0116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.3

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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