4,4-Difluorocyclohexanecarbaldehyde

Introduction

CAS No. :	265108-36-9	MDL No. :	MFCD09263468
Formula :	C7H10F2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DNSDOTKSZMHDOR-UHFFFAOYSA-N
M.W :	148.15	Pubchem ID :	11355562
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.99
TPSA :	17.07 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) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	2.49
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	3.08 mg/ml ; 0.0208 mol/l
Class :	Very soluble
Log S (Ali) :	-1.54
Solubility :	4.28 mg/ml ; 0.0289 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.79
Solubility :	2.39 mg/ml ; 0.0161 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

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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