Methyl 2,3-dioxoindoline-7-carboxylate

Introduction

CAS No. :	103030-10-0	MDL No. :	MFCD00612499
Formula :	C10H7NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BKMLLFWFPNUDNF-UHFFFAOYSA-N
M.W :	205.17	Pubchem ID :	1946733
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.44
TPSA :	72.47 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) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	0.57
Log Po/w (WLOGP) :	0.04
Log Po/w (MLOGP) :	0.11
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	0.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	4.75 mg/ml ; 0.0232 mol/l
Class :	Very soluble
Log S (Ali) :	-1.66
Solubility :	4.44 mg/ml ; 0.0216 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.283 mg/ml ; 0.00138 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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