617-55-0 (S)-Dimethyl 2-hydroxysuccinate

Introduction

CAS No. :	617-55-0	MDL No. :	MFCD00066215
Formula :	C6H10O5	Boiling Point :	-
Linear Structure Formula :	CH3O2CCH(OH)CH2CO2CH3	InChI Key :	YSEKNCXYRGKTBJ-BYPYZUCNSA-N
M.W :	162.14	Pubchem ID :	10285815
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.69
TPSA :	72.83 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) :	-7.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	-0.68
Log Po/w (WLOGP) :	-0.92
Log Po/w (MLOGP) :	-0.58
Log Po/w (SILICOS-IT) :	-0.29
Consensus Log Po/w :	-0.24

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.09
Solubility :	133.0 mg/ml ; 0.819 mol/l
Class :	Very soluble
Log S (Ali) :	-0.37
Solubility :	68.4 mg/ml ; 0.422 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.1
Solubility :	204.0 mg/ml ; 1.26 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P261-P272-P280-P303+P361+P353-P305+P351+P338+P310-P333+P313-P370+P378-P403+P235-P501	UN#:	1993
Hazard Statements:	H226-H317-H318	Packing Group:	Ⅲ
GHS Pictogram:

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