1-(3,4-Difluorophenyl)cyclopropanecarboxylic acid

Introduction

CAS No. :	186347-67-1	MDL No. :	MFCD11036983
Formula :	C10H8F2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BYUXTEWDOBYESO-UHFFFAOYSA-N
M.W :	198.17	Pubchem ID :	23092025
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.29
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	2.72
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	2.46

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.672 mg/ml ; 0.00339 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	0.912 mg/ml ; 0.0046 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.139 mg/ml ; 0.000703 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

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

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