6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole hydrochloride

Introduction

CAS No. :	84163-13-3	MDL No. :	MFCD06658529
Formula :	C12H14ClFN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CWPSRUREOSBKBQ-UHFFFAOYSA-N
M.W :	256.70	Pubchem ID :	11334359
Synonyms :		Chemical Name :	6-Fluoro-3-(4-piperidinyl)-1,2-benzisoxazole hydrochloride

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.42
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.73
TPSA :	38.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	3.28
Log Po/w (MLOGP) :	2.44
Log Po/w (SILICOS-IT) :	3.01
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.0831 mg/ml ; 0.000324 mol/l
Class :	Soluble
Log S (Ali) :	-3.2
Solubility :	0.16 mg/ml ; 0.000625 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.41
Solubility :	0.00999 mg/ml ; 0.0000389 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.66

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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