2,3,5,6-Tetrafluoro-1,4-benzenedimethanol

Introduction

CAS No. :	92339-07-6	MDL No. :	MFCD00229147
Formula :	C8H6F4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SDHKGYDQOGCLQM-UHFFFAOYSA-N
M.W :	210.13	Pubchem ID :	4098835
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.53
TPSA :	40.46 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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	0.55
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	3.26
Consensus Log Po/w :	2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	4.45 mg/ml ; 0.0212 mol/l
Class :	Very soluble
Log S (Ali) :	-0.97
Solubility :	22.4 mg/ml ; 0.107 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.18
Solubility :	0.139 mg/ml ; 0.000659 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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