2,3,5,6-Tetrachloroterephthalonitrile

Introduction

CAS No. :	1897-41-2	MDL No. :	MFCD00059583
Formula :	C8Cl4N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TXRVDQMSXQKAPG-UHFFFAOYSA-N
M.W :	265.91	Pubchem ID :	74694
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	55.91
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) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	3.05
Log Po/w (WLOGP) :	4.04
Log Po/w (MLOGP) :	3.03
Log Po/w (SILICOS-IT) :	4.39
Consensus Log Po/w :	3.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.73
Solubility :	0.0498 mg/ml ; 0.000187 mol/l
Class :	Soluble
Log S (Ali) :	-3.72
Solubility :	0.0512 mg/ml ; 0.000193 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.04
Solubility :	0.00245 mg/ml ; 0.0000092 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.83

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P501	UN#:	3077
Hazard Statements:	H302-H315-H318-H335-H410	Packing Group:	Ⅲ
GHS Pictogram:

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