Ethyl 2-amino-1H-indole-3-carboxylate

Introduction

CAS No. :	6433-72-3	MDL No. :	MFCD01568663
Formula :	C11H12N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KXEKODJGRSIGAU-UHFFFAOYSA-N
M.W :	204.23	Pubchem ID :	1476606
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.79
TPSA :	68.11 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) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	1.5
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.252 mg/ml ; 0.00124 mol/l
Class :	Soluble
Log S (Ali) :	-3.54
Solubility :	0.0583 mg/ml ; 0.000285 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.0793 mg/ml ; 0.000388 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

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

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