(2S,3S)-2,3-Bis((4-methoxybenzoyl)oxy)succinic acid

Introduction

CAS No. :	191605-10-4	MDL No. :	MFCD07368366
Formula :	C20H18O10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KWWCVCFQHGKOMI-HOTGVXAUSA-N
M.W :	418.35	Pubchem ID :	9810979
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	11
Num. H-bond acceptors :	10.0
Num. H-bond donors :	2.0
Molar Refractivity :	99.47
TPSA :	145.66 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	2.52
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.89

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.59
Solubility :	0.107 mg/ml ; 0.000256 mol/l
Class :	Soluble
Log S (Ali) :	-5.23
Solubility :	0.00249 mg/ml ; 0.00000596 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.3
Solubility :	0.21 mg/ml ; 0.000502 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.58

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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