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

Introduction

CAS No. :	858275-30-6	MDL No. :	MFCD11616737
Formula :	C9H8N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DXESDXYYNGHALB-UHFFFAOYSA-N
M.W :	160.17	Pubchem ID :	49759028
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.45
TPSA :	45.75 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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	2.61
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.06
Solubility :	1.4 mg/ml ; 0.00873 mol/l
Class :	Soluble
Log S (Ali) :	-1.73
Solubility :	3.01 mg/ml ; 0.0188 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.0932 mg/ml ; 0.000582 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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