3,4,5,6-Tetrachlorobenzene-1,2-diol

Introduction

CAS No. :	1198-55-6	MDL No. :	MFCD00002190
Formula :	C6H2Cl4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RRBMVWQICIXSEO-UHFFFAOYSA-N
M.W :	247.89	Pubchem ID :	14537
Synonyms :		Chemical Name :	3,4,5,6-Tetrachlorobenzene-1,2-diol

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.53
TPSA :	40.46 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) :	-4.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	4.29
Log Po/w (WLOGP) :	3.71
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	3.5
Consensus Log Po/w :	3.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.45
Solubility :	0.0088 mg/ml ; 0.0000355 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.85
Solubility :	0.00348 mg/ml ; 0.000014 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.0476 mg/ml ; 0.000192 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.69

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine