Lactase enzyme preparation from Aspergillus niger

General Information

Mainterm	Lactase enzyme preparation from Aspergillus niger
CAS Reg.No.(or other ID)	9031-11-2
Regnum

From www.fda.gov

2D Structure
CID	439353
IUPAC Name	(2R,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
InChI	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1
InChI Key	WQZGKKKJIJFFOK-FPRJBGLDSA-N
Canonical SMILES	C(C1C(C(C(C(O1)O)O)O)O)O
Molecular Formula	C6H12O6
Wikipedia	β-D-galactopyranose

From Pubchem

Property Name	Property Value
Molecular Weight	180.156
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Complexity	151.0
CACTVS Substructure Key Fingerprint	A A A D c c B g O 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 A 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 C Q A A F A A A H A A H A Y A Q 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	110.0
Monoisotopic Mass	180.063
Exact Mass	180.063
XLogP3	None
XLogP3-AA	-2.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

From Pubchem

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.6433
Human Intestinal Absorption	HIA-	0.7683
Caco-2 Permeability	Caco2-	0.8659
P-glycoprotein Substrate	Non-substrate	0.6745
P-glycoprotein Inhibitor	Non-inhibitor	0.9490
P-glycoprotein Inhibitor	Non-inhibitor	0.9846
Renal Organic Cation Transporter	Non-inhibitor	0.8884
Distribution
Subcellular localization	Mitochondria	0.6869
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8481
CYP450 2D6 Substrate	Non-substrate	0.8796
CYP450 3A4 Substrate	Non-substrate	0.6841
CYP450 1A2 Inhibitor	Non-inhibitor	0.9808
CYP450 2C9 Inhibitor	Non-inhibitor	0.9656
CYP450 2D6 Inhibitor	Non-inhibitor	0.9648
CYP450 2C19 Inhibitor	Non-inhibitor	0.9619
CYP450 3A4 Inhibitor	Non-inhibitor	0.9663
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9725
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9580
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9522
AMES Toxicity	Non AMES toxic	0.7115
Carcinogens	Non-carcinogens	0.9604
Fish Toxicity	Low FHMT	0.9701
Tetrahymena Pyriformis Toxicity	Low TPT	0.9691
Honey Bee Toxicity	High HBT	0.6756
Biodegradation	Ready biodegradable	0.9261
Acute Oral Toxicity	IV	0.6206
Carcinogenicity (Three-class)	Non-required	0.7079

From admetSAR

Model	Value	Unit
Absorption
Aqueous solubility	0.7524	LogS
Caco-2 Permeability	-0.3713	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	0.8753	LD50, mol/kg
Fish Toxicity	2.6076	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-1.4549	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbohydrates and carbohydrate conjugates
Intermediate Tree Nodes	Monosaccharides
Direct Parent	Hexoses
Alternative Parents	Hemiacetals Polyols Primary alcohols Hydrocarbon derivatives Secondary alcohols Oxacyclic compounds Oxanes
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Hexose monosaccharide - Oxane - Secondary alcohol - Hemiacetal - Oxacycle - Organoheterocyclic compound - Polyol - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.

From ClassyFire