6914-71-2|1,1-Cyclopropanedicarboxylic acid dimethyl ester

Introduction

CAS No. :	6914-71-2	MDL No. :	MFCD00192079
Formula :	C7H10O4	Boiling Point :	-
Linear Structure Formula :	(CH2)2C(COOCH3)2	InChI Key :	PWLLZZMFFZUSOG-UHFFFAOYSA-N
M.W :	158.15	Pubchem ID :	2769539
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 :	35.96
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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	0.05
Log Po/w (MLOGP) :	0.21
Log Po/w (SILICOS-IT) :	0.83
Consensus Log Po/w :	0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.86
Solubility :	21.9 mg/ml ; 0.138 mol/l
Class :	Very soluble
Log S (Ali) :	-1.15
Solubility :	11.1 mg/ml ; 0.0702 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.84
Solubility :	22.9 mg/ml ; 0.145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335-H412	Packing Group:	N/A
GHS Pictogram:

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