Allyl propyl 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	f8069ac0-ade0-4f56-845b-96b6bdd76fb7
Taxonomy	Organosulfur compounds > Allyl sulfur compounds
IUPAC Name	1-(prop-2-enyldisulfanyl)propane
SMILES (Canonical)	CCCSSCC=C
SMILES (Isomeric)	CCCSSCC=C
InChI	InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3H,1,4-6H2,2H3
InChI Key	FCSSPCOFDUKHPV-UHFFFAOYSA-N
Popularity	111 references in papers

Physical and Chemical Properties

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Molecular Formula	C₆H₁₂S₂
Molecular Weight	148.30 g/mol
Exact Mass	148.03804273 g/mol
Topological Polar Surface Area (TPSA)	50.60 Å²
XlogP	2.40
Atomic LogP (AlogP)	2.96
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	5

Synonyms

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2179-59-1

1-Allyl-2-propyldisulfane

4,5-Dithia-1-octene

Disulfide, 2-propenyl propyl

2-Propenyl propyl disulfide

Allyl propyl disulphide

Disulfide, allyl propyl

1-(prop-2-enyldisulfanyl)propane

Propyl allyl disulfide

Propyl 2-propenyl disulfide

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	+	0.9799	97.99%
Caco-2	+	0.7474	74.74%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Plasma membrane	0.3822	38.22%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.9146	91.46%
OATP1B3 inhibitior	+	0.9426	94.26%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9429	94.29%
P-glycoprotein inhibitior	-	0.9842	98.42%
P-glycoprotein substrate	-	0.9582	95.82%
CYP3A4 substrate	-	0.6824	68.24%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7536	75.36%
CYP3A4 inhibition	-	0.9128	91.28%
CYP2C9 inhibition	-	0.8016	80.16%
CYP2C19 inhibition	-	0.7729	77.29%
CYP2D6 inhibition	-	0.8730	87.30%
CYP1A2 inhibition	-	0.6844	68.44%
CYP2C8 inhibition	-	0.9413	94.13%
CYP inhibitory promiscuity	-	0.5431	54.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6282	62.82%
Carcinogenicity (trinary)	Non-required	0.4940	49.40%
Eye corrosion	+	0.9245	92.45%
Eye irritation	+	0.9772	97.72%
Skin irritation	+	0.5521	55.21%
Skin corrosion	-	0.9386	93.86%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6512	65.12%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	+	0.7045	70.45%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.9222	92.22%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.6897	68.97%
Acute Oral Toxicity (c)	III	0.8034	80.34%
Estrogen receptor binding	-	0.8393	83.93%
Androgen receptor binding	-	0.9026	90.26%
Thyroid receptor binding	-	0.6320	63.20%
Glucocorticoid receptor binding	-	0.8070	80.70%
Aromatase binding	-	0.8514	85.14%
PPAR gamma	-	0.7665	76.65%
Honey bee toxicity	-	0.7938	79.38%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9943	99.43%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	92.35%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.77%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.22%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.73%	89.34%

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.

Orthopappus angustifolius