2,4,6-Trichlorobenzonitrile

Introduction

CAS No. :	6575-05-9	MDL No. :	MFCD00052711
Formula :	C7H2Cl3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PGODHCIOIPODFE-UHFFFAOYSA-N
M.W :	206.46	Pubchem ID :	522179
Synonyms :		Chemical Name :	2,4,6-Trichlorobenzonitrile

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.19
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) :	-5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	3.52
Log Po/w (WLOGP) :	3.52
Log Po/w (MLOGP) :	3.2
Log Po/w (SILICOS-IT) :	3.72
Consensus Log Po/w :	3.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.74
Solubility :	0.0375 mg/ml ; 0.000181 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.0409 mg/ml ; 0.000198 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.34
Solubility :	0.0095 mg/ml ; 0.000046 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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