2,3,5,6-Tetrafluorobenzonitrile

Introduction

CAS No. :	5216-17-1	MDL No. :	MFCD00012286
Formula :	C7HF4N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IOQMWOBRUDNEOA-UHFFFAOYSA-N
M.W :	175.08	Pubchem ID :	297546
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.99
TPSA :	23.79 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) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	3.8
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	3.5
Consensus Log Po/w :	2.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.392 mg/ml ; 0.00224 mol/l
Class :	Soluble
Log S (Ali) :	-2.28
Solubility :	0.915 mg/ml ; 0.00523 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.0443 mg/ml ; 0.000253 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	3439
Hazard Statements:	H302-H311-H315-H319-H332	Packing Group:	Ⅲ
GHS Pictogram:

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