rel-(3AR,5r,6aS)-2-(tert-butoxycarbonyl)octahydrocyclopenta[c]pyrrole-5-carboxylic acid

Introduction

CAS No. :	442877-23-8	MDL No. :	MFCD12198697
Formula :	C13H21NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QGUILIYSENMTGT-PBINXNQUSA-N
M.W :	255.31	Pubchem ID :	25324785
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.67
TPSA :	66.84 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) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	0.63
Consensus Log Po/w :	1.53

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	2.26 mg/ml ; 0.00884 mol/l
Class :	Soluble
Log S (Ali) :	-2.43
Solubility :	0.952 mg/ml ; 0.00373 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.74
Solubility :	46.2 mg/ml ; 0.181 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.21

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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