Nonadiene

Details

• Internal ID: 3fe67a92-efaa-465f-945e-10179f4af675
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Olefins > Acyclic olefins > Alkadienes
• IUPAC Name: nona-1,3-diene
• SMILES (Canonical): CCCCCC=CC=C
• SMILES (Isomeric): CCCCCC=CC=C
• InChI: InChI=1S/C9H16/c1-3-5-7-9-8-6-4-2/h3,5,7H,1,4,6,8-9H2,2H3
• InChI Key: CLNYHERYALISIR-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₆
• Molecular Weight: 124.22 g/mol
• Exact Mass: 124.125200510 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.31
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• 71030-52-9
• 1,3-Nonadiene
• pentylbutadiene
• non-diene

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9891	98.91%
Caco-2	+	0.9687	96.87%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.4527	45.27%
OATP2B1 inhibitior	-	0.8607	86.07%
OATP1B1 inhibitior	+	0.8420	84.20%
OATP1B3 inhibitior	+	0.9288	92.88%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9391	93.91%
P-glycoprotein inhibitior	-	0.9907	99.07%
P-glycoprotein substrate	-	0.9390	93.90%
CYP3A4 substrate	-	0.6592	65.92%
CYP2C9 substrate	-	0.8164	81.64%
CYP2D6 substrate	-	0.7603	76.03%
CYP3A4 inhibition	-	0.9798	97.98%
CYP2C9 inhibition	-	0.9143	91.43%
CYP2C19 inhibition	-	0.9052	90.52%
CYP2D6 inhibition	-	0.9364	93.64%
CYP1A2 inhibition	+	0.5294	52.94%
CYP2C8 inhibition	-	0.9142	91.42%
CYP inhibitory promiscuity	-	0.6575	65.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5700	57.00%
Carcinogenicity (trinary)	Non-required	0.5027	50.27%
Eye corrosion	+	0.9770	97.70%
Eye irritation	+	0.9913	99.13%
Skin irritation	+	0.8909	89.09%
Skin corrosion	-	0.9617	96.17%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6357	63.57%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.9591	95.91%
Respiratory toxicity	-	0.9444	94.44%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.6136	61.36%
Acute Oral Toxicity (c)	IV	0.6386	63.86%
Estrogen receptor binding	-	0.9079	90.79%
Androgen receptor binding	-	0.7675	76.75%
Thyroid receptor binding	-	0.7862	78.62%
Glucocorticoid receptor binding	-	0.5819	58.19%
Aromatase binding	-	0.8604	86.04%
PPAR gamma	-	0.7316	73.16%
Honey bee toxicity	-	0.8953	89.53%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.7053	70.53%
Fish aquatic toxicity	+	0.9891	98.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	95.24%	89.63%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.32%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.85%	99.17%
CHEMBL2581	P07339	Cathepsin D	89.72%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.27%	92.86%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.09%	97.29%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.03%	91.81%
CHEMBL2885	P07451	Carbonic anhydrase III	85.49%	87.45%
CHEMBL1907	P15144	Aminopeptidase N	84.50%	93.31%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.24%	85.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.23%	96.95%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	80.58%	97.34%

Plants that contains it

• Humulus lupulus

Cross-Links

• PubChem: 41971
• NPASS: NPC232882