2,3-Dihydro-1H-pyrrolo[2,3-b]pyridine

Introduction

CAS No. :	10592-27-5	MDL No. :	MFCD06659751
Formula :	C7H8N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZFFYPGZDXUPKNK-UHFFFAOYSA-N
M.W :	120.15	Pubchem ID :	10011889
Synonyms :		Chemical Name :	2,3-Dihydro-1H-pyrrolo[2,3-b]pyridine

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.33
TPSA :	24.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	1.79
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	1.76 mg/ml ; 0.0146 mol/l
Class :	Very soluble
Log S (Ali) :	-1.32
Solubility :	5.75 mg/ml ; 0.0479 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.317 mg/ml ; 0.00264 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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