Methyl 6-amino-4-indolecarboxylate

Introduction

CAS No. :	103956-00-9	MDL No. :	MFCD03094986
Formula :	C10H10N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PKIUHYJRVJSXEX-UHFFFAOYSA-N
M.W :	190.20	Pubchem ID :	24727993
Synonyms :		Chemical Name :	Methyl 6-amino-4-indolecarboxylate

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.98
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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.32

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	1.4 mg/ml ; 0.00739 mol/l
Class :	Soluble
Log S (Ali) :	-2.25
Solubility :	1.08 mg/ml ; 0.00566 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.189 mg/ml ; 0.000993 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

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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