Glycerin

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	bee19e7e-b204-4d3f-832f-4198f9e27fbc
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar alcohols
IUPAC Name	propane-1,2,3-triol
SMILES (Canonical)	C(C(CO)O)O
SMILES (Isomeric)	C(C(CO)O)O
InChI	InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
InChI Key	PEDCQBHIVMGVHV-UHFFFAOYSA-N
Popularity	174,761 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃H₈O₃
Molecular Weight	92.09 g/mol
Exact Mass	92.047344113 g/mol
Topological Polar Surface Area (TPSA)	60.70 Å²
XlogP	-1.80
Atomic LogP (AlogP)	-1.67
H-Bond Acceptor	3
H-Bond Donor	3
Rotatable Bonds	2

Synonyms

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glycerin

56-81-5

Glycerine

1,2,3-Propanetriol

Glycyl alcohol

Trihydroxypropane

Glyceritol

Osmoglyn

1,2,3-trihydroxypropane

Glyrol

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7307	73.07%
Caco-2	-	0.7687	76.87%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6002	60.02%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.9731	97.31%
OATP1B3 inhibitior	+	0.9533	95.33%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9557	95.57%
P-glycoprotein inhibitior	-	0.9856	98.56%
P-glycoprotein substrate	-	0.9912	99.12%
CYP3A4 substrate	-	0.8400	84.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7541	75.41%
CYP3A4 inhibition	-	0.9605	96.05%
CYP2C9 inhibition	-	0.9482	94.82%
CYP2C19 inhibition	-	0.8847	88.47%
CYP2D6 inhibition	-	0.9554	95.54%
CYP1A2 inhibition	-	0.7599	75.99%
CYP2C8 inhibition	-	0.9975	99.75%
CYP inhibitory promiscuity	-	0.9576	95.76%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.6761	67.61%
Eye corrosion	-	0.8757	87.57%
Eye irritation	+	0.9626	96.26%
Skin irritation	+	0.5287	52.87%
Skin corrosion	-	0.9031	90.31%
Ames mutagenesis	-	0.9483	94.83%
Human Ether-a-go-go-Related Gene inhibition	-	0.6318	63.18%
Micronuclear	-	0.9868	98.68%
Hepatotoxicity	+	0.7338	73.38%
skin sensitisation	-	0.9056	90.56%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.8444	84.44%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.6645	66.45%
Acute Oral Toxicity (c)	IV	0.6414	64.14%
Estrogen receptor binding	-	0.9287	92.87%
Androgen receptor binding	-	0.9405	94.05%
Thyroid receptor binding	-	0.8515	85.15%
Glucocorticoid receptor binding	-	0.8664	86.64%
Aromatase binding	-	0.8539	85.39%
PPAR gamma	-	0.9004	90.04%
Honey bee toxicity	-	0.8864	88.64%
Biodegradation	+	0.9250	92.50%
Crustacea aquatic toxicity	-	0.9500	95.00%
Fish aquatic toxicity	-	0.9842	98.42%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	28183.8 nM	Potency	via CMAUP
CHEMBL1293235	P02545	Prelamin-A/C	354.8 nM 354.8 nM	Potency Potency	via CMAUP via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.68%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.34%	97.29%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.