1,3,5-Trimethylcyclohexane

Details

• Internal ID: b504f286-8e95-4cad-b05f-fe94c46e7434
• Taxonomy: Hydrocarbons > Saturated hydrocarbons > Cycloalkanes
• IUPAC Name: 1,3,5-trimethylcyclohexane
• InChI: InChI=1S/C9H18/c1-7-4-8(2)6-9(3)5-7/h7-9H,4-6H2,1-3H3
• InChI Key: ODNRTOSCFYDTKF-UHFFFAOYSA-N
• Popularity: 53 references 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: 4.00
• Atomic LogP (AlogP): 3.08
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 1839-63-0
• cis-1,3,5-Trimethylcyclohexane
• EINECS 217-417-0
• DTXSID20862763
• RefChem:412659
• DTXCID30811484
• Cyclohexane, 1,3,5trimethyl, cis
• Cyclohexane, 1,3,5trimethyl, cis (8CI)
• Cyclohexane, 1,3,5trimethyl, (1alpha,3alpha,5alpha)
• Cyclohexane, 1,3,5trimethyl, (1alpha,3alpha,5alpha) (9CI)
• 217-417-0
• 689-402-0
• 1795-27-3
• 1795-26-2
• cis,cis,trans-1,3,5-trimethylcyclohexane
• CYCLOHEXANE, 1,3,5-TRIMETHYL-
• MFCD00042625
• Cyclohexane, 1,3,5-trimethyl-, cis-
• Cyclohexane, 1,3,5-trimethyl-, trans-
• Cyclohexane, 1,3,5-trimethyl-, (1.alpha.,3.alpha.,5.alpha.)-
• Cyclohexane, 1,3,5-trimethyl-, (1.alpha.,3.alpha.,5.beta.)-
• 1,3,5-trans-Trimethylcyclohexane
• 1-trans-3,5-Trimethylcyclohexane
• trans-1,3,5-Trimethylcyclohexane
• 1alpha,3alpha-5beta-trimethylcyclohexane
• 1alpha,3alpha-5alpha-trimethylcyclohexane
• Cis,cis,cis-1,3,5-trimethylcyclohexane
• 1,3,5-trimethyl-cyclohexane
• NSC73968
• 1,cis-3,cis-5-Trimethylcyclohexane
• NSC 73968
• 1,cis-3,trans-5-Trimethylcyclohexane
• 1,cis-5-Trimethylcyclohexane
• cis-1,5-Trimethylcyclohexane
• SCHEMBL428436
• SCHEMBL428437
• SCHEMBL598322
• SCHEMBL599341
• 1,trans-5-Trimethylcyclohexane
• 1,3,5-Trimethylcyclohexane #
• SCHEMBL1920521
• SCHEMBL7782093
• SCHEMBL9157198
• 1,3,5-cis-Trimethylcyclohexane
• Cyclohexane, 1,3,5-trimethyl-, (1alpha,3alpha,5beta)-
• ODNRTOSCFYDTKF-FBJIGQNJSA-N
• DTXSID801025627
• DTXSID901025632
• Cyclohexane,3,5-trimethyl-, cis-
• Cyclohexane, 1,3,5-trimethyl-, (1alpha,3alpha,5beta)-trans-
• NSC73969
• 1,3(Z),5(E)-Trimethylcyclohexane
• 1-cis-3-cis-5-Trimethylcyclohexane
• cis,cis-1,3,5-Trimethylcyclohexane
• Cyclohexane,3,5-trimethyl-, trans-
• LMFA11000642
• LMFA11000643
• NSC 73969
• NSC-73968
• NSC-73969
• SBB061287
• AKOS006274111
• AKOS006274112
• AKOS024390963
• ZINC100438833
• 1,3,5-Trimethylcyclohexane, cis, cis
• BS-22667
• NS00046446
• ST51047318
• T0664
• 1,3,5-Trimethylcyclohexane(mixture of isomers)
• D92376
• (1alpha,3alpha,3beta)-1,3,,5-Trimethylcychlohexane
• I14-93014
• Cyclohexane, 1,3,5-trimethyl-, (1alpha,3alpha,5alpha)-
• (1.alpha.,3.alpha.,5.alpha.)-1,3,5-Trimethyl-cyclohexane
• Cyclohexane,3,5-trimethyl-, (1.alpha.,3.alpha.,5.alpha.)-
• Cyclohexane,3,5-trimethyl-, (1.alpha.,3.alpha.,5.beta.)-
• 1,3,5-Trimethylcyclohexanel-, (1.alpha.,3.alpha.,5.beta.)- #
• Cyclohexane, 1,3,5-trimethyl-, (1.alpha.,3.alpha.,5.alpha.)-cis

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.7092	70.92%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Lysosomes	0.7041	70.41%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.9795	97.95%
OATP1B3 inhibitior	+	0.9441	94.41%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9258	92.58%
P-glycoprotein inhibitior	-	0.9820	98.20%
P-glycoprotein substrate	-	0.9666	96.66%
CYP3A4 substrate	-	0.7680	76.80%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.7481	74.81%
CYP3A4 inhibition	-	0.9707	97.07%
CYP2C9 inhibition	-	0.9554	95.54%
CYP2C19 inhibition	-	0.9727	97.27%
CYP2D6 inhibition	-	0.9482	94.82%
CYP1A2 inhibition	-	0.9069	90.69%
CYP2C8 inhibition	-	0.9937	99.37%
CYP inhibitory promiscuity	-	0.8912	89.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5364	53.64%
Carcinogenicity (trinary)	Warning	0.5162	51.62%
Eye corrosion	+	0.9819	98.19%
Eye irritation	+	0.9914	99.14%
Skin irritation	+	0.8112	81.12%
Skin corrosion	-	0.9361	93.61%
Ames mutagenesis	-	0.8454	84.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.8112	81.12%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.8177	81.77%
skin sensitisation	+	0.8616	86.16%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.6081	60.81%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.6311	63.11%
Acute Oral Toxicity (c)	III	0.5004	50.04%
Estrogen receptor binding	-	0.9078	90.78%
Androgen receptor binding	-	0.8949	89.49%
Thyroid receptor binding	-	0.8540	85.40%
Glucocorticoid receptor binding	-	0.8974	89.74%
Aromatase binding	-	0.7185	71.85%
PPAR gamma	-	0.8929	89.29%
Honey bee toxicity	-	0.7077	70.77%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	+	0.9377	93.77%

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	90.64%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	85.96%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.77%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.37%	97.09%

Plants that contains it

• Crataegus pinnatifida

Cross-Links

• PubChem: 35364
• NPASS: NPC281446