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

Introduction

CAS No. :	1552214-01-3	MDL No. :	MFCD28605063
Formula :	C8H9N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VYXOFVYIPZCLRA-UHFFFAOYSA-N
M.W :	147.18	Pubchem ID :	83815280
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.4
TPSA :	43.84 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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	0.58
Log Po/w (WLOGP) :	1.16
Log Po/w (MLOGP) :	0.44
Log Po/w (SILICOS-IT) :	0.71
Consensus Log Po/w :	0.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.72
Solubility :	2.78 mg/ml ; 0.0189 mol/l
Class :	Very soluble
Log S (Ali) :	-1.07
Solubility :	12.4 mg/ml ; 0.0844 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.09
Solubility :	1.19 mg/ml ; 0.00807 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

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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