3-(4-Fluorobenzylidene)indolin-2-one

Introduction

CAS No. :	3476-86-6	MDL No. :	MFCD00435356
Formula :	C15H10FNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QIERHADIMMFZNE-LCYFTJDESA-N
M.W :	239.24	Pubchem ID :	5398217
Synonyms :		Chemical Name :	3-(4-Fluorobenzylidene)indolin-2-one

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.1
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	3.06
Log Po/w (MLOGP) :	3.19
Log Po/w (SILICOS-IT) :	3.86
Consensus Log Po/w :	3.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.0547 mg/ml ; 0.000229 mol/l
Class :	Soluble
Log S (Ali) :	-3.28
Solubility :	0.127 mg/ml ; 0.00053 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.72
Solubility :	0.000454 mg/ml ; 0.0000019 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

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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