76769-55-6 (2S,3S)-2,3-Bis(pivaloyloxy)succinic acid

Introduction

CAS No. :	76769-55-6	MDL No. :	MFCD00015634
Formula :	C14H22O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UFHJEZDFEHUYCR-YUMQZZPRSA-N
M.W :	318.32	Pubchem ID :	16212279
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	9
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	75.01
TPSA :	127.2 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	1.07
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	0.82
Consensus Log Po/w :	1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.953 mg/ml ; 0.00299 mol/l
Class :	Soluble
Log S (Ali) :	-4.37
Solubility :	0.0136 mg/ml ; 0.0000426 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-0.5
Solubility :	99.7 mg/ml ; 0.313 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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