2,3,4,5-Tetrafluorobenzaldehyde

Introduction

CAS No. :	16583-06-5	MDL No. :	MFCD02683041
Formula :	C7H2F4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UPJHEKIKCNDMEX-UHFFFAOYSA-N
M.W :	178.08	Pubchem ID :	2734023
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.66
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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	3.74
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	3.69
Consensus Log Po/w :	2.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.648 mg/ml ; 0.00364 mol/l
Class :	Soluble
Log S (Ali) :	-1.87
Solubility :	2.4 mg/ml ; 0.0135 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.46
Solubility :	0.0616 mg/ml ; 0.000346 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.31

Signal Word:	Danger	Class:	3
Precautionary Statements:	P305+P351+P338	UN#:	1989
Hazard Statements:	H225-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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