4-Methyl-6-nitroindoline

Introduction

CAS No. :	1588441-27-3	MDL No. :	MFCD26743708
Formula :	C9H10N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OTFXHUNYBBEOEL-UHFFFAOYSA-N
M.W :	178.19	Pubchem ID :	71720971
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.32
TPSA :	57.85 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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.56
Solubility :	0.488 mg/ml ; 0.00274 mol/l
Class :	Soluble
Log S (Ali) :	-2.98
Solubility :	0.188 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.305 mg/ml ; 0.00171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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