7-Amino-5-fluoroindolin-2-one

Introduction

CAS No. :	945381-62-4	MDL No. :	MFCD13193359
Formula :	C8H7FN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DIFFVSPISVQLKF-UHFFFAOYSA-N
M.W :	166.15	Pubchem ID :	59250054
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 :	2.0
Molar Refractivity :	46.1
TPSA :	55.12 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) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	0.19
Log Po/w (WLOGP) :	0.76
Log Po/w (MLOGP) :	0.95
Log Po/w (SILICOS-IT) :	1.52
Consensus Log Po/w :	0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.36
Solubility :	7.26 mg/ml ; 0.0437 mol/l
Class :	Very soluble
Log S (Ali) :	-0.91
Solubility :	20.6 mg/ml ; 0.124 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.263 mg/ml ; 0.00158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

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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