(1H-Pyrrolo[2,3-b]pyridin-5-yl)methanamine

Introduction

CAS No. :	267876-25-5	MDL No. :	MFCD09475794
Formula :	C8H9N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QIPKJJHSPMUFFY-UHFFFAOYSA-N
M.W :	147.18	Pubchem ID :	12096224
Synonyms :		Chemical Name :	(1H-Pyrrolo[2,3-b]pyridin-5-yl)methanamine

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.77
TPSA :	54.7 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) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	0.17
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	0.44
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.4
Solubility :	5.87 mg/ml ; 0.0399 mol/l
Class :	Very soluble
Log S (Ali) :	-0.88
Solubility :	19.6 mg/ml ; 0.133 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.171 mg/ml ; 0.00116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

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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