TREHALOSE, DIHYDRATE

From www.fda.gov

2D Structure
CID	181978
IUPAC Name	(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;dihydrate
InChI	InChI=1S/C12H22O11.2H2O/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12;;/h3-20H,1-2H2;2*1H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-;;/m1../s1
InChI Key	DPVHGFAJLZWDOC-PVXXTIHASA-N
Canonical SMILES	C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O.O.O
Molecular Formula	C12H26O13
Wikipedia	trehalose dihydrate

From Pubchem

Property Name	Property Value
Molecular Weight	378.327
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	4
Complexity	348.0
CACTVS Substructure Key Fingerprint	A A A D c e B w P A A A A A A A A A A A A A A A A A A A A A A A A A A k S A A A A A A A A A A A A A A A G g A A C A A A C B S w g A M A C A A A B g A A A A A A A A A A A A A A A A A A A A A A A A A R E A I A A A A i Q A A F A A A H A A H A Y A w A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	192.0
Monoisotopic Mass	378.137
Exact Mass	378.137
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	25
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	3

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.6207
Human Intestinal Absorption	HIA-	0.8748
Caco-2 Permeability	Caco2-	0.8836
P-glycoprotein Substrate	Non-substrate	0.5394
P-glycoprotein Inhibitor	Non-inhibitor	0.7589
P-glycoprotein Inhibitor	Non-inhibitor	0.9142
Renal Organic Cation Transporter	Non-inhibitor	0.8144
Distribution
Subcellular localization	Mitochondria	0.7116
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8451
CYP450 2D6 Substrate	Non-substrate	0.8853
CYP450 3A4 Substrate	Non-substrate	0.6580
CYP450 1A2 Inhibitor	Non-inhibitor	0.9610
CYP450 2C9 Inhibitor	Non-inhibitor	0.9376
CYP450 2D6 Inhibitor	Non-inhibitor	0.9399
CYP450 2C19 Inhibitor	Non-inhibitor	0.9083
CYP450 3A4 Inhibitor	Non-inhibitor	0.9645
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8898
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9517
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8283
AMES Toxicity	Non AMES toxic	0.8628
Carcinogens	Non-carcinogens	0.9551
Fish Toxicity	Low FHMT	0.8951
Tetrahymena Pyriformis Toxicity	Low TPT	0.7547
Honey Bee Toxicity	High HBT	0.6701
Biodegradation	Not ready biodegradable	0.6632
Acute Oral Toxicity	IV	0.6266
Carcinogenicity (Three-class)	Non-required	0.6495

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.2124	LogS
Caco-2 Permeability	-0.6854	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.0242	LD50, mol/kg
Fish Toxicity	2.2543	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.4394	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbohydrates and carbohydrate conjugates
Intermediate Tree Nodes	Glycosyl compounds
Direct Parent	O-glycosyl compounds
Alternative Parents	Acetals Polyols Primary alcohols Hydrocarbon derivatives Organic oxides Oxanes Disaccharides Oxacyclic compounds Secondary alcohols
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	O-glycosyl compound - Disaccharide - Oxane - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Polyol - Acetal - Organic oxide - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.