134450-56-9 4,5-Difluorophthalonitrile

Introduction

CAS No. :	134450-56-9	MDL No. :	MFCD00061281
Formula :	C8H2F2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KNDUBEZZKOOYMJ-UHFFFAOYSA-N
M.W :	164.11	Pubchem ID :	11960962
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	35.79
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) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.21
Solubility :	1.01 mg/ml ; 0.00616 mol/l
Class :	Soluble
Log S (Ali) :	-2.17
Solubility :	1.11 mg/ml ; 0.00677 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.125 mg/ml ; 0.00076 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301+H311+H331-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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