Methyl 2-(2-cyano-1H-indol-3-yl)acetate

Introduction

CAS No. :	275361-74-5	MDL No. :	MFCD24564266
Formula :	C12H10N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LEDILVMPJPKEKL-UHFFFAOYSA-N
M.W :	214.22	Pubchem ID :	11085158
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.88
TPSA :	65.88 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) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.567 mg/ml ; 0.00265 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.272 mg/ml ; 0.00127 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.0297 mg/ml ; 0.000139 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

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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