(1R,2R)-rel-Dimethyl cyclopropane-1,2-dicarboxylate

Introduction

CAS No. :	826-35-7	MDL No. :	MFCD00062806
Formula :	C7H10O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JBVOSZYUSFDYIN-RFZPGFLSSA-N
M.W :	158.15	Pubchem ID :	6429599
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.22
TPSA :	52.6 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) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	0.07
Log Po/w (WLOGP) :	-0.03
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.44
Consensus Log Po/w :	0.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.6
Solubility :	39.7 mg/ml ; 0.251 mol/l
Class :	Very soluble
Log S (Ali) :	-0.73
Solubility :	29.6 mg/ml ; 0.187 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.39
Solubility :	64.6 mg/ml ; 0.408 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312+P330-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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