Pentachloroaniline

Introduction

CAS No. :	527-20-8	MDL No. :	MFCD00014769
Formula :	C6H2Cl5N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KHCZSJXTDDHLGJ-UHFFFAOYSA-N
M.W :	265.35	Pubchem ID :	10693
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.9
TPSA :	26.02 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) :	-4.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	5.08
Log Po/w (WLOGP) :	4.54
Log Po/w (MLOGP) :	4.39
Log Po/w (SILICOS-IT) :	4.39
Consensus Log Po/w :	4.09

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.06
Solubility :	0.00233 mg/ml ; 0.0000088 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.37
Solubility :	0.00113 mg/ml ; 0.00000427 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.12
Solubility :	0.00201 mg/ml ; 0.00000757 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P273-P280-P301+P310+P330-P311	UN#:	2811
Hazard Statements:	H301+H311+H331-H373-H410	Packing Group:	Ⅲ
GHS Pictogram:

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