3-Acetylindole

Introduction

CAS No. :	703-80-0	MDL No. :	MFCD00005626
Formula :	C10H9NO	Boiling Point :	-
Linear Structure Formula :	C6H4NHC2HCOCH3	InChI Key :	VUIMBZIZZFSQEE-UHFFFAOYSA-N
M.W :	159.19	Pubchem ID :	12802
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.49
TPSA :	32.86 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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	2.37
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	2.85
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.34 mg/ml ; 0.00214 mol/l
Class :	Soluble
Log S (Ali) :	-2.47
Solubility :	0.537 mg/ml ; 0.00337 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.61
Solubility :	0.0393 mg/ml ; 0.000247 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.21

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

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