(1S,3aR,6aS)-tert-Butyl octahydrocyclopenta[c]pyrrole-1-carboxylate oxalate

Introduction

CAS No. :	907606-68-2	MDL No. :	MFCD22124391
Formula :	C14H23NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZCTXDLWZMFBZEV-PUBMXKGKSA-N
M.W :	301.34	Pubchem ID :	67080120
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.79
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	78.88
TPSA :	112.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	-0.48
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	0.54
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	0.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.14
Solubility :	21.7 mg/ml ; 0.0721 mol/l
Class :	Very soluble
Log S (Ali) :	-1.42
Solubility :	11.3 mg/ml ; 0.0376 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.08
Solubility :	2.48 mg/ml ; 0.00822 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.39

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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