2,3-Dihydro-1H-pyrrolo[3,4-c]pyridine xhydrochloride

Introduction

CAS No. :	1255306-33-2	MDL No. :	N/A
Formula :	C7H8N2.xHCl	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PDMGKSJRAQJZDN-UHFFFAOYSA-N
M.W :	156.61 (monohydrochloride basis)	Pubchem ID :	18953645
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) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.59
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) :	-1.63
Solubility :	3.7 mg/ml ; 0.0236 mol/l
Class :	Very soluble
Log S (Ali) :	-0.69
Solubility :	32.2 mg/ml ; 0.206 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 :	1.46

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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