2,3,4,5,6-Pentachlorobenzonitrile

Introduction

CAS No. :	20925-85-3	MDL No. :	MFCD00173666
Formula :	C7Cl5N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	INICGXSKJYKEIV-UHFFFAOYSA-N
M.W :	275.35	Pubchem ID :	30363
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	56.21
TPSA :	23.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	3.96
Log Po/w (WLOGP) :	4.83
Log Po/w (MLOGP) :	4.31
Log Po/w (SILICOS-IT) :	5.05
Consensus Log Po/w :	4.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.38
Solubility :	0.0114 mg/ml ; 0.0000414 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.16
Solubility :	0.019 mg/ml ; 0.0000692 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.56
Solubility :	0.000753 mg/ml ; 0.00000274 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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