6-Chloro-5-fluoroindolin-2-one

Introduction

CAS No. :	100487-74-9	MDL No. :	MFCD09839325
Formula :	C8H5ClFNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QDUXBJGXHPPFJG-UHFFFAOYSA-N
M.W :	185.58	Pubchem ID :	9794083
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.7
TPSA :	29.1 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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	2.88
Consensus Log Po/w :	2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	0.918 mg/ml ; 0.00495 mol/l
Class :	Soluble
Log S (Ali) :	-1.72
Solubility :	3.55 mg/ml ; 0.0191 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.79
Solubility :	0.0304 mg/ml ; 0.000164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

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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