Methyl 1H-indole-6-carboxylate

Introduction

CAS No. :	50820-65-0	MDL No. :	MFCD00211063
Formula :	C10H9NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AYYOZKHMSABVRP-UHFFFAOYSA-N
M.W :	175.18	Pubchem ID :	639844
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.58
TPSA :	42.09 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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.55 mg/ml ; 0.00314 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	0.687 mg/ml ; 0.00392 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.0772 mg/ml ; 0.000441 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

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

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