Npc36747

Details

• Internal ID: 3b97f4a6-cd65-44b9-8136-dd0738b9ba98
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
• IUPAC Name: (E)-3,4,4-trimethylhex-2-ene
• InChI: InChI=1S/C9H18/c1-6-8(3)9(4,5)7-2/h6H,7H2,1-5H3/b8-6+
• InChI Key: WDLGLTFOBAKTPU-SOFGYWHQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₈
• Molecular Weight: 126.24 g/mol
• Exact Mass: 126.140850574 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.39
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• Npc36747
• 3,4,4-Trimethyl-2-hexene
• 2-Hexene, 3,4,4-trimethyl-
• 3,4,4-trimethylhexene-2
• SCHEMBL790475
• WDLGLTFOBAKTPU-SOFGYWHQSA-N
• (2E)-3,4,4-Trimethyl-2-hexene #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9917	99.17%
Caco-2	+	0.9338	93.38%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Nucleus	0.4487	44.87%
OATP2B1 inhibitior	-	0.8646	86.46%
OATP1B1 inhibitior	+	0.8964	89.64%
OATP1B3 inhibitior	+	0.9266	92.66%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8305	83.05%
P-glycoprotein inhibitior	-	0.9826	98.26%
P-glycoprotein substrate	-	0.9572	95.72%
CYP3A4 substrate	-	0.7217	72.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7625	76.25%
CYP3A4 inhibition	-	0.9013	90.13%
CYP2C9 inhibition	-	0.8592	85.92%
CYP2C19 inhibition	-	0.8785	87.85%
CYP2D6 inhibition	-	0.9069	90.69%
CYP1A2 inhibition	-	0.8056	80.56%
CYP2C8 inhibition	-	0.9846	98.46%
CYP inhibitory promiscuity	-	0.5869	58.69%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6100	61.00%
Carcinogenicity (trinary)	Warning	0.5410	54.10%
Eye corrosion	+	0.7100	71.00%
Eye irritation	+	0.9415	94.15%
Skin irritation	+	0.8655	86.55%
Skin corrosion	-	0.8787	87.87%
Ames mutagenesis	-	0.8154	81.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7181	71.81%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	+	0.9410	94.10%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.9111	91.11%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.5593	55.93%
Acute Oral Toxicity (c)	III	0.7917	79.17%
Estrogen receptor binding	-	0.9640	96.40%
Androgen receptor binding	-	0.8820	88.20%
Thyroid receptor binding	-	0.8906	89.06%
Glucocorticoid receptor binding	-	0.9436	94.36%
Aromatase binding	-	0.9013	90.13%
PPAR gamma	-	0.9317	93.17%
Honey bee toxicity	-	0.9283	92.83%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9771	97.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.88%	97.25%
CHEMBL2581	P07339	Cathepsin D	85.90%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.78%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.88%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	80.58%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.56%	97.29%

Plants that contains it

• Crataegus pinnatifida

Cross-Links

• PubChem: 5369064
• NPASS: NPC36747