2-Oxoindoline-3-carbaldehyde

Introduction

CAS No. :	78610-70-5	MDL No. :	MFCD00463399
Formula :	C9H7NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NEWVVIDKMOJCCS-UHFFFAOYSA-N
M.W :	161.16	Pubchem ID :	313655
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.74
TPSA :	46.17 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	0.35
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	1.57
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.54
Solubility :	4.65 mg/ml ; 0.0288 mol/l
Class :	Very soluble
Log S (Ali) :	-1.17
Solubility :	10.8 mg/ml ; 0.0669 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.409 mg/ml ; 0.00254 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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