Diallyl disulfide

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	66c24c2f-9f80-4eb9-9e36-5e7a318bc03e
Taxonomy	Organosulfur compounds > Allyl sulfur compounds
IUPAC Name	3-(prop-2-enyldisulfanyl)prop-1-ene
SMILES (Canonical)	C=CCSSCC=C
SMILES (Isomeric)	C=CCSSCC=C
InChI	InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2
InChI Key	PFRGXCVKLLPLIP-UHFFFAOYSA-N
Popularity	1,535 references in papers

Physical and Chemical Properties

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Molecular Formula	C₆H₁₀S₂
Molecular Weight	146.30 g/mol
Exact Mass	146.02239267 g/mol
Topological Polar Surface Area (TPSA)	50.60 Å²
XlogP	2.20
Atomic LogP (AlogP)	2.74
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	5

Synonyms

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2179-57-9

Allyl disulfide

Diallyldisulfide

Diallyl disulphide

1,2-Diallyldisulfane

Disulfide, di-2-propenyl

Allyl disulphide

2-Propenyl disulphide

4,5-Dithia-1,7-octadiene

3-(prop-2-enyldisulfanyl)prop-1-ene

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	+	0.9684	96.84%
Caco-2	+	0.6238	62.38%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Lysosomes	0.4095	40.95%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9499	94.99%
OATP1B3 inhibitior	+	0.9503	95.03%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9360	93.60%
P-glycoprotein inhibitior	-	0.9806	98.06%
P-glycoprotein substrate	-	0.9924	99.24%
CYP3A4 substrate	-	0.7591	75.91%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	-	0.7683	76.83%
CYP3A4 inhibition	-	0.8309	83.09%
CYP2C9 inhibition	-	0.6926	69.26%
CYP2C19 inhibition	-	0.6679	66.79%
CYP2D6 inhibition	-	0.8756	87.56%
CYP1A2 inhibition	-	0.6352	63.52%
CYP2C8 inhibition	-	0.9710	97.10%
CYP inhibitory promiscuity	+	0.5447	54.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7467	74.67%
Carcinogenicity (trinary)	Non-required	0.4115	41.15%
Eye corrosion	+	0.9548	95.48%
Eye irritation	+	0.9634	96.34%
Skin irritation	+	0.8130	81.30%
Skin corrosion	+	0.5983	59.83%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6655	66.55%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	+	0.5931	59.31%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	-	0.9000	90.00%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.7199	71.99%
Acute Oral Toxicity (c)	II	0.7403	74.03%
Estrogen receptor binding	-	0.8682	86.82%
Androgen receptor binding	-	0.8752	87.52%
Thyroid receptor binding	-	0.6684	66.84%
Glucocorticoid receptor binding	-	0.7369	73.69%
Aromatase binding	-	0.8234	82.34%
PPAR gamma	-	0.5691	56.91%
Honey bee toxicity	+	0.5386	53.86%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9734	97.34%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	8912.5 nM	Potency	via CMAUP
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	6309.6 nM	Potency	via CMAUP
CHEMBL2903	P16050	Arachidonate 15-lipoxygenase	25118.9 nM	Potency	via CMAUP
CHEMBL340	P08684	Cytochrome P450 3A4	25118.9 nM 25118.9 nM	Potency Potency	via CMAUP via CMAUP
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	7550 nM 125000 nM	EC50 EC50	PMID: 20356305 PMID: 20356305

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.33%	83.57%

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.