Methyl (S)-2-amino-2-(2-chlorophenyl)acetate (2R,3R)-2,3-dihydroxysuccinate

Introduction

CAS No. :	141109-15-1	MDL No. :	MFCD15071471
Formula :	C13H16ClNO8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	349.72	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.31
Num. rotatable bonds :	6
Num. H-bond acceptors :	9.0
Num. H-bond donors :	5.0
Molar Refractivity :	77.23
TPSA :	167.38 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-10.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	-2.63
Log Po/w (WLOGP) :	-0.93
Log Po/w (MLOGP) :	-0.62
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	-0.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-0.15
Solubility :	248.0 mg/ml ; 0.711 mol/l
Class :	Very soluble
Log S (Ali) :	-0.34
Solubility :	161.0 mg/ml ; 0.46 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.575 mg/ml ; 0.00164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.35

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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