3-((1H-Imidazol-5-yl)methylene)-5-methoxyindolin-2-one

Introduction

CAS No. :	666837-93-0	MDL No. :	MFCD17010284
Formula :	C13H11N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	241.25	Pubchem ID :	-
Synonyms :		Chemical Name :	3-((1H-Imidazol-5-yl)methylene)-5-methoxyindolin-2-one

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.78
TPSA :	67.01 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) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	1.04
Log Po/w (WLOGP) :	1.23
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	1.18 mg/ml ; 0.00488 mol/l
Class :	Soluble
Log S (Ali) :	-2.04
Solubility :	2.21 mg/ml ; 0.00917 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.41
Solubility :	0.00943 mg/ml ; 0.0000391 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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