65610-14-2 4-Fluorophthalonitrile

Introduction

CAS No. :	65610-14-2	MDL No. :	MFCD00210430
Formula :	C8H3FN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QQEKYCCJLSRLEC-UHFFFAOYSA-N
M.W :	146.12	Pubchem ID :	103423
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.83
TPSA :	47.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	1.67

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.0 mg/ml ; 0.00686 mol/l
Class :	Soluble
Log S (Ali) :	-2.22
Solubility :	0.878 mg/ml ; 0.00601 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.218 mg/ml ; 0.00149 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P405	UN#:	3439
Hazard Statements:	H300-H315+H320	Packing Group:	Ⅱ
GHS Pictogram:

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