Methyl 5-acetoxy-2-methyl-1H-indole-3-carboxylate acetate

Introduction

CAS No. :	2089316-36-7	MDL No. :	MFCD30729969
Formula :	C15H17NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VUWQIVOJVUTWAX-UHFFFAOYSA-N
M.W :	307.30	Pubchem ID :	127264681
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.27
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	79.54
TPSA :	105.69 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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	1.19
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	2.19

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.35 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (Ali) :	-3.68
Solubility :	0.0642 mg/ml ; 0.000209 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.0456 mg/ml ; 0.000148 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.25

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

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