N-Methyl-1H-pyrrolo[2,3-b]pyridin-6-amine

Introduction

CAS No. :	1018441-16-1	MDL No. :	MFCD09910035
Formula :	C8H9N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UTZFGAKTNKRZEJ-UHFFFAOYSA-N
M.W :	147.18	Pubchem ID :	46856424
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.4
TPSA :	40.71 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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	1.41
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	1.7
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.706 mg/ml ; 0.0048 mol/l
Class :	Soluble
Log S (Ali) :	-2.1
Solubility :	1.18 mg/ml ; 0.00799 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.0692 mg/ml ; 0.00047 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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