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

Introduction

CAS No. :	65547-91-3	MDL No. :	MFCD30342459
Formula :	C11H12N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YAWKYANZHHPEKX-UHFFFAOYSA-N
M.W :	220.23	Pubchem ID :	12377570
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.97
TPSA :	77.48 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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	0.46
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.221 mg/ml ; 0.001 mol/l
Class :	Soluble
Log S (Ali) :	-3.77
Solubility :	0.0372 mg/ml ; 0.000169 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.01
Solubility :	2.14 mg/ml ; 0.00971 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

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

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