6,7-Dihydro-5H-pyrrolo[3,4-b]pyridine hydrochloride

Introduction

CAS No. :	651558-51-9	MDL No. :	MFCD09835502
Formula :	C7H9ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OLSODEICZBRTGO-UHFFFAOYSA-N
M.W :	156.61	Pubchem ID :	18953643
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.74
TPSA :	24.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	1.79
Consensus Log Po/w :	0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	3.49 mg/ml ; 0.0223 mol/l
Class :	Very soluble
Log S (Ali) :	-0.73
Solubility :	29.3 mg/ml ; 0.187 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.414 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-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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