1,3,5-Triisopropylbenzene

Details

• Internal ID: dbaad1ac-10d6-454d-8695-dbbfaaeccc55
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Cumenes
• IUPAC Name: 1,3,5-tri(propan-2-yl)benzene
• InChI: InChI=1S/C15H24/c1-10(2)13-7-14(11(3)4)9-15(8-13)12(5)6/h7-12H,1-6H3
• InChI Key: VUMCUSHVMYIRMB-UHFFFAOYSA-N
• Popularity: 225 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄
• Molecular Weight: 204.35 g/mol
• Exact Mass: 204.187800766 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 5.06
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 717-74-8
• 2,4,6-Triisopropylbenzene
• Benzene, 1,3,5-tris(1-methylethyl)-
• Benzene, 1,3,5-triisopropyl-
• FR9Y346WPB
• DTXSID4041232
• 1,3,5-tris(1-methylethyl)benzene
• NSC-403075
• DTXCID2021232
• RefChem:906831
• 211-941-3
• 1,3,5-tri(propan-2-yl)benzene
• 1,3,5-tris(propan-2-yl)benzene
• MFCD00008890
• 27322-34-5
• UNII-FR9Y346WPB
• EINECS 211-941-3
• NSC403075
• NSC 403075
• 1,5-Triisopropylbenzene
• 2,6-Triisopropylbenzene
• AI3-51088
• EC 211-941-3
• Benzene,3,5-triisopropyl-
• 1,3,5-triiso-propylbenzene
• 1,3,5-triisopropyl benzene
• SCHEMBL145914
• SCHEMBL338867
• Benzene, tris(1-methylethyl)-
• orb2944193
• SCHEMBL2467725
• CHEMBL3187859
• SCHEMBL16960765
• SCHEMBL16960768
• 1,3,5-tris(methylethyl)benzene
• KS-00000EVZ
• 1,3,5-Triisopropylbenzene, 95%
• Benzene,3,5-tris(1-methylethyl)-
• EINECS 248-404-8
• Tox21_301030
• (Tetrahydropyran-4-ylidene)aceticacid
• AKOS009156767
• 1,3,5-TRIS(ISOPROPYL)BENZENE
• CS-W013188
• FT71043
• HY-W012472
• TRA0082538
• NCGC00248261-01
• NCGC00254932-01
• AS-58397
• CAS-717-74-8
• PD200232
• SY008928
• DB-003851
• TL8005030
• TR-023560
• NS00004311
• ST50406754
• T0458
• EN300-39015
• C93505
• F022115
• 1,3,5-Triisopropylbenzene, purum, >=95.0% (GC)
• Q27278148
• F0001-2724
• InChI=1/C15H24/c1-10(2)13-7-14(11(3)4)9-15(8-13)12(5)6/h7-12H,1-6H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	+	0.6722	67.22%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.9429	94.29%
Subcellular localzation	Lysosomes	0.5463	54.63%
OATP2B1 inhibitior	-	0.8676	86.76%
OATP1B1 inhibitior	+	0.9638	96.38%
OATP1B3 inhibitior	+	0.9619	96.19%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9049	90.49%
P-glycoprotein inhibitior	-	0.9517	95.17%
P-glycoprotein substrate	-	0.9801	98.01%
CYP3A4 substrate	-	0.8536	85.36%
CYP2C9 substrate	-	0.7735	77.35%
CYP2D6 substrate	-	0.7071	70.71%
CYP3A4 inhibition	-	0.9512	95.12%
CYP2C9 inhibition	-	0.9394	93.94%
CYP2C19 inhibition	-	0.9687	96.87%
CYP2D6 inhibition	-	0.9370	93.70%
CYP1A2 inhibition	-	0.7996	79.96%
CYP2C8 inhibition	-	0.9985	99.85%
CYP inhibitory promiscuity	-	0.8217	82.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5036	50.36%
Carcinogenicity (trinary)	Warning	0.5584	55.84%
Eye corrosion	+	0.9906	99.06%
Eye irritation	+	0.9629	96.29%
Skin irritation	+	0.8874	88.74%
Skin corrosion	-	0.9468	94.68%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5304	53.04%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	+	0.9163	91.63%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.7255	72.55%
Nephrotoxicity	-	0.6099	60.99%
Acute Oral Toxicity (c)	III	0.8434	84.34%
Estrogen receptor binding	-	0.8681	86.81%
Androgen receptor binding	-	0.8512	85.12%
Thyroid receptor binding	-	0.5316	53.16%
Glucocorticoid receptor binding	-	0.8077	80.77%
Aromatase binding	-	0.7565	75.65%
PPAR gamma	-	0.8028	80.28%
Honey bee toxicity	-	0.9202	92.02%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9269	92.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	88.36%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.60%	91.11%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.90%	97.23%
CHEMBL3401	O75469	Pregnane X receptor	82.73%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.51%	96.09%

Plants that contains it

• Leibnitzia anandria
• Panax ginseng

Cross-Links

• PubChem: 12860
• NPASS: NPC45756