(1S,3aR,6aS)-Octahydrocyclopenta[c]pyrrole-1-carboxylic acid hydrochloride

Introduction

CAS No. :	1205676-44-3	MDL No. :	MFCD10703494
Formula :	C8H14ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MIIHGYVJEBVNQB-MKXDVQRUSA-N
M.W :	191.66	Pubchem ID :	55262744
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.8
TPSA :	49.33 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) :	-7.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.74
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	-1.21
Log Po/w (SILICOS-IT) :	0.55
Consensus Log Po/w :	-0.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.5
Solubility :	61.2 mg/ml ; 0.319 mol/l
Class :	Very soluble
Log S (Ali) :	0.18
Solubility :	291.0 mg/ml ; 1.52 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.54
Solubility :	55.5 mg/ml ; 0.29 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

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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