2-Boc-octahydro-1H-pyrrolo[3,4-c]pyridine Hydrochloride

Introduction

CAS No. :	1220039-69-9	MDL No. :	MFCD15475010
Formula :	C12H23ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GCBPCLVBEAVQER-UHFFFAOYSA-N
M.W :	262.78	Pubchem ID :	71720937
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.77
TPSA :	41.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	0.92
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.894 mg/ml ; 0.0034 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	1.06 mg/ml ; 0.00402 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	5.84 mg/ml ; 0.0222 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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