2-(4,4-Difluorocyclohexyl)acetic acid

Introduction

CAS No. :	915030-40-9	MDL No. :	MFCD11042913
Formula :	C8H12F2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MQIZLGQPDADKKW-UHFFFAOYSA-N
M.W :	178.18	Pubchem ID :	53420743
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.37
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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	1.85
Log Po/w (WLOGP) :	3.13
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	2.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.98
Solubility :	1.87 mg/ml ; 0.0105 mol/l
Class :	Very soluble
Log S (Ali) :	-2.25
Solubility :	0.992 mg/ml ; 0.00557 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.64
Solubility :	4.08 mg/ml ; 0.0229 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

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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