DIHYDROXYDICHLORODIPHENYLMETHANE

Mainterm	DIHYDROXYDICHLORODIPHENYLMETHANE
CAS Reg.No.(or other ID)	1333-15-9
Regnum	176.170

From www.fda.gov

2D Structure
CID	71351776
IUPAC Name	3-chloro-2-[(2-chloro-6-hydroxyphenyl)methyl]phenol
InChI	InChI=1S/C13H10Cl2O2/c14-10-3-1-5-12(16)8(10)7-9-11(15)4-2-6-13(9)17/h1-6,16-17H,7H2
InChI Key	JXRJCEWQVOBGMX-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=C(C(=C1)Cl)CC2=C(C=CC=C2Cl)O)O
Molecular Formula	C13H10Cl2O2

From Pubchem

Property Name	Property Value
Molecular Weight	269.121
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	226.0
CACTVS Substructure Key Fingerprint	A A A D c c B w M A A G A A A A A A A A A A A A A A A A A A A A A A A w Y A A A A A A A A A A B Q A A A G g I A C A A A D A a A m C A w B o A A A g C A A i B C A A A C A A A g J Q A I i A A G C o g I J i K D E x K A c A A k w B E I m A e A 4 O Q O A A A A A Q A J A A A A A A A C A B I A A A A A A A A A A A = =
Topological Polar Surface Area	40.5
Monoisotopic Mass	268.006
Exact Mass	268.006
XLogP3	None
XLogP3-AA	4.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	17
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9225
Human Intestinal Absorption	HIA+	0.9935
Caco-2 Permeability	Caco2+	0.8512
P-glycoprotein Substrate	Non-substrate	0.7211
P-glycoprotein Inhibitor	Non-inhibitor	0.9281
P-glycoprotein Inhibitor	Non-inhibitor	0.9323
Renal Organic Cation Transporter	Non-inhibitor	0.8178
Distribution
Subcellular localization	Mitochondria	0.9185
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7848
CYP450 2D6 Substrate	Non-substrate	0.8885
CYP450 3A4 Substrate	Non-substrate	0.6530
CYP450 1A2 Inhibitor	Inhibitor	0.8316
CYP450 2C9 Inhibitor	Inhibitor	0.9346
CYP450 2D6 Inhibitor	Non-inhibitor	0.7899
CYP450 2C19 Inhibitor	Inhibitor	0.9425
CYP450 3A4 Inhibitor	Non-inhibitor	0.7881
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.8559
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7894
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8410
AMES Toxicity	Non AMES toxic	0.9133
Carcinogens	Non-carcinogens	0.7953
Fish Toxicity	High FHMT	0.9545
Tetrahymena Pyriformis Toxicity	High TPT	0.9976
Honey Bee Toxicity	High HBT	0.7147
Biodegradation	Not ready biodegradable	0.9636
Acute Oral Toxicity	III	0.4821
Carcinogenicity (Three-class)	Non-required	0.6930

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.0128	LogS
Caco-2 Permeability	1.6276	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4031	LD50, mol/kg
Fish Toxicity	-0.3835	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	2.1684	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Diphenylmethanes
Intermediate Tree Nodes	Not available
Direct Parent	Diphenylmethanes
Alternative Parents	1-hydroxy-4-unsubstituted benzenoids Hydrocarbon derivatives Aryl chlorides 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds M-chlorophenols Chlorobenzenes Organochlorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Diphenylmethane - 3-chlorophenol - 3-halophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.