4-Indolyl Acetate

Introduction

CAS No. :	5585-96-6	MDL No. :	MFCD00010678
Formula :	C10H9NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZXDMUHFTJWEDEF-UHFFFAOYSA-N
M.W :	175.18	Pubchem ID :	583934
Synonyms :		Chemical Name :	4-Indolyl Acetate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.8
TPSA :	42.09 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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	1.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.654 mg/ml ; 0.00373 mol/l
Class :	Soluble
Log S (Ali) :	-2.28
Solubility :	0.915 mg/ml ; 0.00522 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.0772 mg/ml ; 0.000441 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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