2,3,4,5,6-Pentafluorobenzaldehyde

Introduction

CAS No. :	653-37-2	MDL No. :	MFCD00003303
Formula :	C7HF5O	Boiling Point :	-
Linear Structure Formula :	(C6F5)CHO	InChI Key :	QJXCFMJTJYCLFG-UHFFFAOYSA-N
M.W :	196.07	Pubchem ID :	69558
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.62
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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	4.3
Log Po/w (MLOGP) :	3.59
Log Po/w (SILICOS-IT) :	4.13
Consensus Log Po/w :	3.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.59 mg/ml ; 0.00301 mol/l
Class :	Soluble
Log S (Ali) :	-1.87
Solubility :	2.64 mg/ml ; 0.0135 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.0352 mg/ml ; 0.000179 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:	6.1
Precautionary Statements:	P273-P301+P310-P305+P351+P338	UN#:	2810
Hazard Statements:	H301-H315-H319-H411	Packing Group:	Ⅲ
GHS Pictogram:

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