380427-39-4 Methyl 2-oxoindoline-7-carboxylate

Introduction

CAS No. :	380427-39-4	MDL No. :	MFCD02179610
Formula :	C10H9NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XVJRNLIMSQFUAI-UHFFFAOYSA-N
M.W :	191.18	Pubchem ID :	2773518
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.01
TPSA :	55.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
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) :	1.89
Log Po/w (XLOGP3) :	0.62
Log Po/w (WLOGP) :	0.4
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	4.79 mg/ml ; 0.0251 mol/l
Class :	Very soluble
Log S (Ali) :	-1.36
Solubility :	8.38 mg/ml ; 0.0439 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.206 mg/ml ; 0.00108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

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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