1-(2-(4-(4-Fluorobenzoyl)piperidin-1-yl)ethyl)-3,3-dimethylindolin-2-one hydrochloride

Introduction

CAS No. :	192927-92-7	MDL No. :	MFCD07772272
Formula :	C24H28ClFN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BOCLFQZPFYNVFD-UHFFFAOYSA-N
M.W :	430.94	Pubchem ID :	11957576
Synonyms :	LY310762 HCl	Chemical Name :	1-(2-(4-(4-Fluorobenzoyl)piperidin-1-yl)ethyl)-3,3-dimethylindolin-2-one hydrochloride

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.42
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	126.31
TPSA :	40.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.66
Log Po/w (WLOGP) :	4.51
Log Po/w (MLOGP) :	3.7
Log Po/w (SILICOS-IT) :	4.63
Consensus Log Po/w :	3.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.41
Solubility :	0.00166 mg/ml ; 0.00000386 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.24
Solubility :	0.00248 mg/ml ; 0.00000576 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.91
Solubility :	0.0000529 mg/ml ; 0.000000123 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.44

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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