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

Introduction

CAS No. :	84163-77-9	MDL No. :	MFCD03236724
Formula :	C12H13FN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MRMGJMGHPJZSAE-UHFFFAOYSA-N
M.W :	220.24	Pubchem ID :	849421
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
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 :	62.76
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) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	2.17
Log Po/w (SILICOS-IT) :	3.01
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.78
Solubility :	0.362 mg/ml ; 0.00164 mol/l
Class :	Soluble
Log S (Ali) :	-2.37
Solubility :	0.931 mg/ml ; 0.00423 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.41
Solubility :	0.00857 mg/ml ; 0.0000389 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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