Methyl 5-bromo-2-oxoindoline-7-carboxylate

Introduction

CAS No. :	898747-32-5	MDL No. :	MFCD08458993
Formula :	C10H8BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IDAJCGPGSZBXCR-UHFFFAOYSA-N
M.W :	270.08	Pubchem ID :	24728929
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
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 :	60.71
TPSA :	55.4 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) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	1.16
Log Po/w (MLOGP) :	1.72
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.834 mg/ml ; 0.00309 mol/l
Class :	Soluble
Log S (Ali) :	-2.08
Solubility :	2.22 mg/ml ; 0.00823 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.82
Solubility :	0.0411 mg/ml ; 0.000152 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.08

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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