1-Methyl-4-isopropylcyclohexane

Details

• Internal ID: 592e1e23-2c2a-4199-9595-2a78a9001759
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: 1-methyl-4-propan-2-ylcyclohexane
• InChI: InChI=1S/C10H20/c1-8(2)10-6-4-9(3)5-7-10/h8-10H,4-7H2,1-3H3
• InChI Key: CFJYNSNXFXLKNS-UHFFFAOYSA-N
• Popularity: 805 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀
• Molecular Weight: 140.27 g/mol
• Exact Mass: 140.156500638 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 3.47
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• RefChem:1055810
• p-Menthane
• 99-82-1
• 6069-98-3
• cis-1-isopropyl-4-methylcyclohexane
• 1678-82-6
• trans-1-isopropyl-4-methylcyclohexane
• 1-ISOPROPYL-4-METHYLCYCLOHEXANE
• cis-p-Menthane
• trans-p-Menthane
• p-Menthane, trans-
• p-Menthane, cis-
• 1-iso-Propyl-4-methylcyclohexane
• Cyclohexane, 1-methyl-4-(1-methylethyl)-, trans-
• p-Menthan
• 1-methyl-4-propan-2-ylcyclohexane
• Cyclohexane, 1-methyl-4-(1-methylethyl)-, cis-
• 1-Methyl-trans-4-isopropylcyclohexane
• Cyclohexane, 1-methyl-4-(1-methylethyl)-
• para-menthane
• 1-Isopropyl-cis-4-methylcyclohexane
• 1-Methyl-cis-4-isopropylcyclohexane
• 1-Methyl-4-(1-methylethyl)-cyclohexane
• (1r,4r)-1-Isopropyl-4-methylcyclohexane
• CGW5GN8TXU
• 1-methyl-4-(propan-2-yl)cyclohexane
• p-Menthane, Z-
• trans-1-Methyl-4-isopropylcyclohexane
• 1-Isopropyl-4-methyl-cyclohexane, cis
• (1r,4r)-1-methyl-4-(propan-2-yl)cyclohexane
• 1-methyl-4-(methylethyl)cyclohexane
• cis-1-Methyl-4-isopropylcyclohexane
• p-Menthane E
• PARA-MENTHANE (2,2-D2)
• CIS-PARA-MENTHANE(3,3-D2)
• CCRIS 4664
• 1-Methyl-4-(1-methylethyl)-cyclohexane, cis
• cis-Hexahydro-p-cymene
• HSDB 5328
• EINECS 202-790-4
• NSC 73978
• NSC 73979
• trans-menthane
• cis-menthane
• AI3-24486
• Cyclohexane, cis-
• (E)-para-menthane
• (Z)-para-menthane
• 1-Isopropyl-4-methyl-cyclohexane, trans
• UNII-CGW5GN8TXU
• UNII-HU0VZO1K2G
• WOODY RIVER 10
• HU0VZO1K2G
• EC 202-790-4
• SCHEMBL7979
• SCHEMBL43485
• SCHEMBL61046
• SCHEMBL340735
• SCHEMBL452781
• SCHEMBL476452
• SCHEMBL521672
• SCHEMBL522463
• SCHEMBL865984
• SCHEMBL1256569
• SCHEMBL1351069
• SCHEMBL1353365
• SCHEMBL1760669
• SCHEMBL2305375
• SCHEMBL3208554
• SCHEMBL3422050
• SCHEMBL3422054
• SCHEMBL4622479
• SCHEMBL6244090
• SCHEMBL6962663
• SCHEMBL8615190
• DTXSID9025530
• SCHEMBL11302366
• SCHEMBL11616332
• SCHEMBL14856827
• SCHEMBL15755284
• SCHEMBL20358052
• CHEBI:25826
• Menthane, tetradehydro derivative
• DTXSID30884219
• DTXSID50883709
• NSC73978
• NSC73979
• EINECS 215-532-0
• EINECS 252-034-2
• 1-methyl-4-propan-2-yl-cyclohexane
• MFCD00043477
• MFCD00070477
• NSC-73978
• NSC-73979
• SBB008406
• AKOS006229182
• AKOS015838428
• AKOS015838431
• 1-methyl-4-(1-methylethyl)cyclohexane
• Cyclohexane, 1-methyl-4-isopropyl, trans
• DB-005738
• DB-254237
• I0284
• NS00006363
• ST50827952
• 1-ISOPROPYL-4-METHYLCYCLOHEXANE [HSDB]
• 1-Methyl-4-(1-methylethyl)-cyclohexane, trans
• 4-METHYL-1-(1-METHYLETHYL)CYCLOHEXANE
• H36430
• (1s,4s)-1-methyl-4-(propan-2-yl)cyclohexane
• F342152
• Isopropylmethylcyclohexane, tetradehydro derivative
• Q2043490
• InChI=1/C10H20/c1-8(2)10-6-4-9(3)5-7-10/h8-10H,4-7H2,1-3H
• 34448-33-4

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	+	0.8248	82.48%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Lysosomes	0.6418	64.18%
OATP2B1 inhibitior	-	0.8479	84.79%
OATP1B1 inhibitior	+	0.9717	97.17%
OATP1B3 inhibitior	+	0.9411	94.11%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9515	95.15%
P-glycoprotein inhibitior	-	0.9777	97.77%
P-glycoprotein substrate	-	0.9398	93.98%
CYP3A4 substrate	-	0.7104	71.04%
CYP2C9 substrate	-	0.8153	81.53%
CYP2D6 substrate	-	0.7243	72.43%
CYP3A4 inhibition	-	0.9807	98.07%
CYP2C9 inhibition	-	0.9343	93.43%
CYP2C19 inhibition	-	0.9531	95.31%
CYP2D6 inhibition	-	0.9624	96.24%
CYP1A2 inhibition	-	0.8475	84.75%
CYP2C8 inhibition	-	0.9927	99.27%
CYP inhibitory promiscuity	-	0.9190	91.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.5255	52.55%
Eye corrosion	+	0.9745	97.45%
Eye irritation	+	0.9939	99.39%
Skin irritation	+	0.7959	79.59%
Skin corrosion	-	0.9523	95.23%
Ames mutagenesis	-	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6071	60.71%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.7416	74.16%
skin sensitisation	+	0.8890	88.90%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.9192	91.92%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5103	51.03%
Acute Oral Toxicity (c)	III	0.4941	49.41%
Estrogen receptor binding	-	0.9457	94.57%
Androgen receptor binding	-	0.8586	85.86%
Thyroid receptor binding	-	0.8634	86.34%
Glucocorticoid receptor binding	-	0.8899	88.99%
Aromatase binding	-	0.8265	82.65%
PPAR gamma	-	0.9392	93.92%
Honey bee toxicity	-	0.8417	84.17%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9882	98.82%

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	94.90%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.43%	96.09%
CHEMBL5203	P33316	dUTP pyrophosphatase	86.23%	99.18%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	86.10%	97.23%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.22%	95.58%
CHEMBL2581	P07339	Cathepsin D	80.32%	98.95%

Plants that contains it

• Juniperus communis
• Juniperus drupacea
• Mentha canadensis

Cross-Links

• PubChem: 7459
• NPASS: NPC69629
• LOTUS: LTS0254695
• wikiData: Q2043490