3-(Thiophen-2-ylmethylene)indolin-2-one

Introduction

CAS No. :	62540-08-3	MDL No. :	MFCD01444960
Formula :	C13H9NOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	227.28	Pubchem ID :	-
Synonyms :	3-[(Thien-2-yl)methylene]-2-indolinone	Chemical Name :	3-(Thiophen-2-ylmethylene)indolin-2-one

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.02
TPSA :	57.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	2.61
Log Po/w (WLOGP) :	2.56
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	4.11
Consensus Log Po/w :	2.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.105 mg/ml ; 0.000461 mol/l
Class :	Soluble
Log S (Ali) :	-3.46
Solubility :	0.0781 mg/ml ; 0.000344 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.71
Solubility :	0.00441 mg/ml ; 0.0000194 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

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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