gamma-isocyanatopropyl-trimethoxysilane

Mainterm	gamma-isocyanatopropyl-trimethoxysilane
CAS Reg.No.(or other ID)	15396-00-6
Regnum

From www.fda.gov

2D Structure
CID	84892
IUPAC Name	3-isocyanatopropyl(trimethoxy)silane
InChI	InChI=1S/C7H15NO4Si/c1-10-13(11-2,12-3)6-4-5-8-7-9/h4-6H2,1-3H3
InChI Key	FMGBDYLOANULLW-UHFFFAOYSA-N
Canonical SMILES	CO[Si](CCCN=C=O)(OC)OC
Molecular Formula	C7H15NO4Si
Wikipedia	1-isocyanato-3-trimethoxysilylpropane

From Pubchem

Property Name	Property Value
Molecular Weight	205.285
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Complexity	169.0
CACTVS Substructure Key Fingerprint	A A A D c c B i O 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 A A A A A A A A A A A A A A A A A A H h A A A E A A C A D B I A Z C A A I A A A A o A A A A F 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 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 A A A A A A A A A A A = =
Topological Polar Surface Area	57.1
Monoisotopic Mass	205.077
Exact Mass	205.077
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
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+	0.9696
Human Intestinal Absorption	HIA+	0.5762
Caco-2 Permeability	Caco2-	0.5210
P-glycoprotein Substrate	Non-substrate	0.6768
P-glycoprotein Inhibitor	Non-inhibitor	0.8607
P-glycoprotein Inhibitor	Non-inhibitor	0.9230
Renal Organic Cation Transporter	Non-inhibitor	0.6892
Distribution
Subcellular localization	Mitochondria	0.7082
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8162
CYP450 2D6 Substrate	Non-substrate	0.7950
CYP450 3A4 Substrate	Substrate	0.5860
CYP450 1A2 Inhibitor	Non-inhibitor	0.8016
CYP450 2C9 Inhibitor	Non-inhibitor	0.8304
CYP450 2D6 Inhibitor	Non-inhibitor	0.9152
CYP450 2C19 Inhibitor	Non-inhibitor	0.8029
CYP450 3A4 Inhibitor	Non-inhibitor	0.8768
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9342
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8759
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8847
AMES Toxicity	Non AMES toxic	0.5222
Carcinogens	Carcinogens	0.6215
Fish Toxicity	Low FHMT	0.9452
Tetrahymena Pyriformis Toxicity	High TPT	0.8181
Honey Bee Toxicity	High HBT	0.7199
Biodegradation	Not ready biodegradable	0.9813
Acute Oral Toxicity	III	0.5108
Carcinogenicity (Three-class)	Non-required	0.6102

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.7212	LogS
Caco-2 Permeability	0.4164	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.6002	LD50, mol/kg
Fish Toxicity	1.4968	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.0002	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organometallic compounds
Class	Organometalloid compounds
Subclass	Organosilicon compounds
Intermediate Tree Nodes	Alkoxysilanes
Direct Parent	Trialkoxysilanes
Alternative Parents	Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Silyl ethers Hydrocarbon derivatives Organic oxides Organooxygen compounds Isocyanates Organoheterosilanes Organic metalloid salts
Molecular Framework	Aliphatic acyclic compounds
Substituents	Trialkoxysilane - Isocyanate - Silyl ether - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic metalloid salt - Organoheterosilane - Organic salt - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as trialkoxysilanes. These are organosilicon compounds with the general formula RO[Si](R')(OR'')OR''' (R-R''' = aliphatic organyl group).