Methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate

Introduction

CAS No. :	808137-94-2	MDL No. :	MFCD09864656
Formula :	C9H8N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XYRUNIAHPKBUJT-UHFFFAOYSA-N
M.W :	176.17	Pubchem ID :	21110084
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.37
TPSA :	54.98 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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	1.57 mg/ml ; 0.00892 mol/l
Class :	Soluble
Log S (Ali) :	-1.92
Solubility :	2.12 mg/ml ; 0.012 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.183 mg/ml ; 0.00104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

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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