2,4-Dichloro-6-fluorobenzonitrile

Introduction

CAS No. :	1349718-98-4	MDL No. :	MFCD19686188
Formula :	C7H2Cl2FN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HFZFDUUDVLMSPE-UHFFFAOYSA-N
M.W :	190.00	Pubchem ID :	56604255
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.13
TPSA :	23.79 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) :	-5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	3.42
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	3.5
Consensus Log Po/w :	2.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.0927 mg/ml ; 0.000488 mol/l
Class :	Soluble
Log S (Ali) :	-3.16
Solubility :	0.13 mg/ml ; 0.000686 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.0
Solubility :	0.0191 mg/ml ; 0.000101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	3439
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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