2-(3,4-Difluorophenyl)oxirane

Introduction

CAS No. :	111991-13-0	MDL No. :	MFCD09728790
Formula :	C8H6F2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UNJRFWWCCAHSRB-UHFFFAOYSA-N
M.W :	156.13	Pubchem ID :	14372923
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.1
TPSA :	12.53 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) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	2.33
Log Po/w (SILICOS-IT) :	3.4
Consensus Log Po/w :	2.39

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.13 mg/ml ; 0.00723 mol/l
Class :	Soluble
Log S (Ali) :	-1.45
Solubility :	5.49 mg/ml ; 0.0352 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.155 mg/ml ; 0.000995 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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