Tetrahydro-1H-pyrrolizine-7a(5H)-acetic acid hydrochloride

Introduction

CAS No. :	124655-63-6	MDL No. :	MFCD09032985
Formula :	C9H16ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XEZNJLFXMUJHTN-UHFFFAOYSA-N
M.W :	205.68	Pubchem ID :	45358349
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.73
TPSA :	40.54 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) :	-8.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.86
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.44
Solubility :	74.4 mg/ml ; 0.362 mol/l
Class :	Very soluble
Log S (Ali) :	0.49
Solubility :	635.0 mg/ml ; 3.09 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.92
Solubility :	25.0 mg/ml ; 0.121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

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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