6,6'-Thiobis(2,4-dichlorophenol)

Introduction

CAS No. :	97-18-7	MDL No. :
Formula :	C12H6Cl4O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JFIOVJDNOJYLKP-UHFFFAOYSA-N
M.W :	356.05	Pubchem ID :	2406
Synonyms :	CP 3438;Actamer;Lorothidol;Bitin;NSC 47129;NSC 9872	Chemical Name :	6,6'-Thiobis(2,4-dichlorophenol)

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	81.09
TPSA :	65.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.08
Log Po/w (XLOGP3) :	5.79
Log Po/w (WLOGP) :	5.86
Log Po/w (MLOGP) :	5.06
Log Po/w (SILICOS-IT) :	5.15
Consensus Log Po/w :	4.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.03
Solubility :	0.000332 mg/ml ; 0.000000932 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.94
Solubility :	0.0000408 mg/ml ; 0.000000115 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.3
Solubility :	0.00018 mg/ml ; 0.000000506 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P301+P312+P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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