8,8-Difluoro-2-azaspiro[4.5]decane hydrochloride

Introduction

CAS No. :	1780964-59-1	MDL No. :	MFCD28975525
Formula :	C9H16ClF2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AWPRMDVJKLGPSS-UHFFFAOYSA-N
M.W :	211.68	Pubchem ID :	105465585
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	54.71
TPSA :	12.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	3.44
Log Po/w (MLOGP) :	2.74
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	2.35

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.288 mg/ml ; 0.00136 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.5 mg/ml ; 0.00236 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.232 mg/ml ; 0.00109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

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

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