Decalin

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	09babdb1-5424-4f6a-b0d7-b5d5a176100b
Taxonomy	Hydrocarbons > Polycyclic hydrocarbons
IUPAC Name	1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2
InChI Key	NNBZCPXTIHJBJL-UHFFFAOYSA-N
Popularity	4,649 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₀H₁₈
Molecular Weight	138.25 g/mol
Exact Mass	138.140850574 g/mol
Topological Polar Surface Area (TPSA)	0.00 Å²
XlogP	4.60
Atomic LogP (AlogP)	3.37
H-Bond Acceptor	0
H-Bond Donor	0
Rotatable Bonds	0

Synonyms

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Decalin

91-17-8

Dekalin

Perhydronaphthalene

Naphthalene, decahydro-

Naphthalane

Naphthan

Dekalina

Naphthane

Bicyclo[4.4.0]decane

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	+	0.9937	99.37%
Caco-2	+	0.6762	67.62%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Lysosomes	0.7027	70.27%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.9838	98.38%
OATP1B3 inhibitior	+	0.9656	96.56%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9147	91.47%
P-glycoprotein inhibitior	-	0.9807	98.07%
P-glycoprotein substrate	-	0.9943	99.43%
CYP3A4 substrate	-	0.8044	80.44%
CYP2C9 substrate	-	0.7912	79.12%
CYP2D6 substrate	+	0.3521	35.21%
CYP3A4 inhibition	-	0.9522	95.22%
CYP2C9 inhibition	-	0.8849	88.49%
CYP2C19 inhibition	-	0.9020	90.20%
CYP2D6 inhibition	-	0.9542	95.42%
CYP1A2 inhibition	-	0.6484	64.84%
CYP2C8 inhibition	-	0.9898	98.98%
CYP inhibitory promiscuity	-	0.6013	60.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6600	66.00%
Carcinogenicity (trinary)	Non-required	0.4429	44.29%
Eye corrosion	+	0.9326	93.26%
Eye irritation	+	0.9960	99.60%
Skin irritation	+	0.7690	76.90%
Skin corrosion	+	0.9671	96.71%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5481	54.81%
Micronuclear	-	0.9817	98.17%
Hepatotoxicity	+	0.6959	69.59%
skin sensitisation	+	0.7041	70.41%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.8778	87.78%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.4860	48.60%
Acute Oral Toxicity (c)	III	0.8270	82.70%
Estrogen receptor binding	-	0.9194	91.94%
Androgen receptor binding	-	0.7284	72.84%
Thyroid receptor binding	-	0.8672	86.72%
Glucocorticoid receptor binding	-	0.9064	90.64%
Aromatase binding	-	0.8027	80.27%
PPAR gamma	-	0.9234	92.34%
Honey bee toxicity	-	0.9135	91.35%
Biodegradation	-	1.0000	100.00%
Crustacea aquatic toxicity	+	0.8700	87.00%
Fish aquatic toxicity	+	0.9403	94.03%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	22387.2 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	86.61%	97.09%
CHEMBL5203	P33316	dUTP pyrophosphatase	84.65%	99.18%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.24%	97.25%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.32%	93.04%
CHEMBL3012	Q13946	Phosphodiesterase 7A	80.26%	99.29%

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.

Atractylodes lancea

Atractylodes macrocephala

Decodon verticillatus

Nerium oleander