(E)-Methyl 3-(methoxy(phenyl)methylene)-2-oxoindoline-6-carboxylate

Introduction

CAS No. :	1168150-46-6	MDL No. :	MFCD28139165
Formula :	C18H15NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WUVZENIISJMEHI-FOCLMDBBSA-N
M.W :	309.32	Pubchem ID :	42634134
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.11
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.31
TPSA :	64.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	2.37
Log Po/w (MLOGP) :	1.97
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	2.57

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.46
Solubility :	0.107 mg/ml ; 0.000346 mol/l
Class :	Soluble
Log S (Ali) :	-3.51
Solubility :	0.0949 mg/ml ; 0.000307 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.62
Solubility :	0.000734 mg/ml ; 0.00000237 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.91

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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