Ethyl 5-cyanoindole-2-carboxylate

Introduction

CAS No. :	105191-13-7	MDL No. :	MFCD04966999
Formula :	C12H10N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VZSOXWAHGVEQOT-UHFFFAOYSA-N
M.W :	214.22	Pubchem ID :	4714953
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 :	59.1
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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	2.32
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	2.71
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.304 mg/ml ; 0.00142 mol/l
Class :	Soluble
Log S (Ali) :	-3.34
Solubility :	0.0974 mg/ml ; 0.000455 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 :	1.97

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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