1,3-Cyclooctadiene

Details

• Internal ID: e692d1eb-e884-4907-983c-fe07019fb7a1
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Olefins > Cyclic olefins > Cycloalkenes
• IUPAC Name: (1Z,3Z)-cycloocta-1,3-diene
• SMILES (Canonical): C1CCC=CC=CC1
• SMILES (Isomeric): C1C/C=C\C=C/CC1
• InChI: InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-4H,5-8H2/b3-1-,4-2-
• InChI Key: RRKODOZNUZCUBN-CCAGOZQPSA-N
• Popularity: 755 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₂
• Molecular Weight: 108.18 g/mol
• Exact Mass: 108.093900383 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.67
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 1700-10-3
• DTXSID30865523
• RefChem:906867
• DTXCID50909812
• 216-929-1
• 628-078-7
• Cyclooctadiene
• (1Z,3Z)-cycloocta-1,3-diene
• cis,cis-1,3-Cyclooctadiene
• 29965-97-7
• 3806-59-5
• Cyclooctadienes
• UN2520
• Cyclooctadienes [UN2520] [Flammable liquid]
• 1,3-CYCLOOCTADIENE (STABILIZED WITH TBC)
• MFCD00001751
• EINECS 216-929-1
• NSC 72422
• NSC 105773
• AI3-26696
• 1.3-CYCLOOCTADIENE
• SCHEMBL249399
• SCHEMBL834962
• SCHEMBL4645019
• RRKODOZNUZCUBN-PBIXIIOPSA-N
• 1,3-cyclooctadiene, (1Z,3Z)-
• cis,cis-1,3-Cyclooctadiene, 98%
• NSC72422
• NSC-72422
• NSC105773
• AKOS025295254
• NSC-105773
• AS-75607
• ST50409770
• 1,3-Cyclooctadiene, technical, >=95% (GC)
• D89259
• EN300-179757
• EN300-6489763
• Q56683052
• InChI=1/C8H12/c1-2-4-6-8-7-5-3-1/h1-4H,5-8H2/b3-1-,4-2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9900	99.00%
Caco-2	+	0.9651	96.51%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Lysosomes	0.5120	51.20%
OATP2B1 inhibitior	-	0.8703	87.03%
OATP1B1 inhibitior	+	0.9588	95.88%
OATP1B3 inhibitior	+	0.9653	96.53%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9375	93.75%
P-glycoprotein inhibitior	-	0.9880	98.80%
P-glycoprotein substrate	-	0.9942	99.42%
CYP3A4 substrate	-	0.8215	82.15%
CYP2C9 substrate	-	0.6165	61.65%
CYP2D6 substrate	-	0.7462	74.62%
CYP3A4 inhibition	-	0.9670	96.70%
CYP2C9 inhibition	-	0.9165	91.65%
CYP2C19 inhibition	-	0.9227	92.27%
CYP2D6 inhibition	-	0.9607	96.07%
CYP1A2 inhibition	-	0.6772	67.72%
CYP2C8 inhibition	-	0.9828	98.28%
CYP inhibitory promiscuity	-	0.6687	66.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5600	56.00%
Carcinogenicity (trinary)	Warning	0.5218	52.18%
Eye corrosion	+	0.9912	99.12%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.8624	86.24%
Skin corrosion	-	0.7793	77.93%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6682	66.82%
Micronuclear	-	0.9758	97.58%
Hepatotoxicity	+	0.6908	69.08%
skin sensitisation	+	0.8490	84.90%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.9222	92.22%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5456	54.56%
Acute Oral Toxicity (c)	III	0.7786	77.86%
Estrogen receptor binding	-	0.9329	93.29%
Androgen receptor binding	-	0.8210	82.10%
Thyroid receptor binding	-	0.8580	85.80%
Glucocorticoid receptor binding	-	0.8041	80.41%
Aromatase binding	-	0.8030	80.30%
PPAR gamma	-	0.8145	81.45%
Honey bee toxicity	-	0.6724	67.24%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.8000	80.00%
Fish aquatic toxicity	+	0.8267	82.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	81.64%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.05%	91.11%
CHEMBL4208	P20618	Proteasome component C5	80.01%	90.00%

Plants that contains it

• Panax notoginseng

Cross-Links

• PubChem: 299882
• NPASS: NPC280832