(2R,2'R)-1,1'-Adipoylbis(pyrrolidine-2-carboxylic acid)

Introduction

CAS No. :	224624-80-0	MDL No. :	MFCD09970762
Formula :	C16H24N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HZLAWYIBLZNRFZ-VXGBXAGGSA-N
M.W :	340.37	Pubchem ID :	125516
Synonyms :	"CPHPC;Ro63-8695;CPOHPC acid;GSK2315698；CPHPC；CPOHPC （acid form;Ro638695；GSK-2315698;Ro-638695；	Chemical Name :	(2R,2'R)-1,1'-Adipoylbis(pyrrolidine-2-carboxylic acid)

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	92.36
TPSA :	115.22 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) :	-8.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	0.04
Log Po/w (WLOGP) :	-0.06
Log Po/w (MLOGP) :	0.17
Log Po/w (SILICOS-IT) :	0.38
Consensus Log Po/w :	0.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	14.1 mg/ml ; 0.0415 mol/l
Class :	Very soluble
Log S (Ali) :	-2.01
Solubility :	3.31 mg/ml ; 0.00972 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.54
Solubility :	97.9 mg/ml ; 0.288 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.99

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3259
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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