Benzene, 1,2-bis(1-buten-3-yl)-

Details

• Internal ID: d4550882-53ca-4039-9597-4ea623e7be13
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: 1,2-bis(but-3-en-2-yl)benzene
• SMILES (Canonical): CC(C=C)C1=CC=CC=C1C(C)C=C
• SMILES (Isomeric): CC(C=C)C1=CC=CC=C1C(C)C=C
• InChI: InChI=1S/C14H18/c1-5-11(3)13-9-7-8-10-14(13)12(4)6-2/h5-12H,1-2H2,3-4H3
• InChI Key: VQDSDYULHIDXKS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈
• Molecular Weight: 186.29 g/mol
• Exact Mass: 186.140850574 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.27
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• VQDSDYULHIDXKS-UHFFFAOYSA-N
• 1,2-Bis(1-methyl-2-propenyl)benzene #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.9009	90.09%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4917	49.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9524	95.24%
OATP1B3 inhibitior	+	0.9653	96.53%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9077	90.77%
P-glycoprotein inhibitior	-	0.9416	94.16%
P-glycoprotein substrate	-	0.9884	98.84%
CYP3A4 substrate	-	0.7458	74.58%
CYP2C9 substrate	-	0.7906	79.06%
CYP2D6 substrate	-	0.7257	72.57%
CYP3A4 inhibition	-	0.8865	88.65%
CYP2C9 inhibition	-	0.8707	87.07%
CYP2C19 inhibition	-	0.6666	66.66%
CYP2D6 inhibition	-	0.9151	91.51%
CYP1A2 inhibition	-	0.5845	58.45%
CYP2C8 inhibition	-	0.9716	97.16%
CYP inhibitory promiscuity	-	0.5338	53.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5100	51.00%
Carcinogenicity (trinary)	Non-required	0.4788	47.88%
Eye corrosion	+	0.9777	97.77%
Eye irritation	+	0.9616	96.16%
Skin irritation	+	0.8924	89.24%
Skin corrosion	-	0.9507	95.07%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3930	39.30%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.8000	80.00%
skin sensitisation	+	0.9809	98.09%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	-	0.6698	66.98%
Acute Oral Toxicity (c)	III	0.8037	80.37%
Estrogen receptor binding	-	0.8194	81.94%
Androgen receptor binding	-	0.7483	74.83%
Thyroid receptor binding	-	0.7317	73.17%
Glucocorticoid receptor binding	-	0.8685	86.85%
Aromatase binding	-	0.6783	67.83%
PPAR gamma	-	0.7423	74.23%
Honey bee toxicity	-	0.7978	79.78%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9932	99.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.22%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.12%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.97%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	83.87%	94.73%

Plants that contains it

• Panax ginseng

Cross-Links

• PubChem: 582313
• NPASS: NPC146269