5-Amino-1-methyl-2-oxoindoline

Introduction

CAS No. :	20870-91-1	MDL No. :	MFCD09702413
Formula :	C9H10N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZGLUKQQSWABKDH-UHFFFAOYSA-N
M.W :	162.19	Pubchem ID :	22692470
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.04
TPSA :	46.33 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) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	0.27
Log Po/w (WLOGP) :	0.41
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	0.99
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.39
Solubility :	6.67 mg/ml ; 0.0411 mol/l
Class :	Very soluble
Log S (Ali) :	-0.8
Solubility :	25.5 mg/ml ; 0.157 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	1.04 mg/ml ; 0.00644 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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