871583-16-3 Methyl 4-methoxy-1H-pyrrolo[3,2-c]pyridine-2-carboxylate

Introduction

CAS No. :	871583-16-3	MDL No. :	MFCD10697649
Formula :	C10H10N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FTKKYZOTROHAOV-UHFFFAOYSA-N
M.W :	206.20	Pubchem ID :	24820477
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.87
TPSA :	64.21 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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	1.06 mg/ml ; 0.00512 mol/l
Class :	Soluble
Log S (Ali) :	-2.43
Solubility :	0.775 mg/ml ; 0.00376 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.156 mg/ml ; 0.000757 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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