Ethyl (1R,2R)-2-(3,4-difluorophenyl)cyclopropane-1-carboxylate

Introduction

CAS No. :	1006376-61-9	MDL No. :	MFCD22419930
Formula :	C12H12F2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WKJJNMWERMSARF-DTWKUNHWSA-N
M.W :	226.22	Pubchem ID :	57407735
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.53
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	2.53
Log Po/w (WLOGP) :	3.47
Log Po/w (MLOGP) :	3.27
Log Po/w (SILICOS-IT) :	3.52
Consensus Log Po/w :	3.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.32 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.422 mg/ml ; 0.00187 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.81
Solubility :	0.0348 mg/ml ; 0.000154 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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