2-Methylhexane

Details

• Internal ID: abbb315f-9cb5-45e2-ab69-801d892c3e6e
• Taxonomy: Hydrocarbons > Saturated hydrocarbons > Alkanes > Branched alkanes
• IUPAC Name: 2-methylhexane
• SMILES (Canonical): CCCCC(C)C
• SMILES (Isomeric): CCCCC(C)C
• InChI: InChI=1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3
• InChI Key: GXDHCNNESPLIKD-UHFFFAOYSA-N
• Popularity: 1,108 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₆
• Molecular Weight: 100.20 g/mol
• Exact Mass: 100.125200510 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 2.83
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 591-76-4
• Hexane, 2-methyl-
• ISOHEPTANE
• Isobepane
• 31394-54-4
• MFCD00009487
• YI4679P2SP
• NSC-24840
• Pentane, dimethyl-
• D 726
• EINECS 209-730-6
• NSC 24840
• UNII-YI4679P2SP
• 2-methyl-hexane
• EINECS 250-610-8
• 2-Methylhexane, 99%
• EC 250-610-8
• SCHEMBL25258
• SCHEMBL26303
• SCHEMBL26304
• SCHEMBL38852
• SCHEMBL38853
• SCHEMBL83485
• SCHEMBL83590
• SCHEMBL83641
• SCHEMBL84201
• SCHEMBL114126
• SCHEMBL167808
• SCHEMBL2078064
• SCHEMBL2852269
• SCHEMBL2855447
• SCHEMBL3692164
• SCHEMBL4353011
• SCHEMBL6071542
• SCHEMBL6211332
• SCHEMBL6897227
• SCHEMBL7279063
• SCHEMBL7286248
• SCHEMBL7414618
• SCHEMBL8167898
• SCHEMBL8674156
• SCHEMBL8966432
• SCHEMBL9978551
• CHEMBL1797267
• DTXSID5052256
• SCHEMBL11520525
• SCHEMBL12475548
• SCHEMBL16965406
• SCHEMBL17558036
• DTXSID90193632
• CHEBI:230545
• NSC24840
• AKOS015841662
• 38815-29-1
• LS-13367
• DB-053334
• M0231
• NS00002780
• D91294
• F342251
• Q183300

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	+	0.8469	84.69%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Nucleus	0.4002	40.02%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9652	96.52%
OATP1B3 inhibitior	+	0.9412	94.12%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9624	96.24%
P-glycoprotein inhibitior	-	0.9854	98.54%
P-glycoprotein substrate	-	0.8805	88.05%
CYP3A4 substrate	-	0.7558	75.58%
CYP2C9 substrate	-	0.8153	81.53%
CYP2D6 substrate	-	0.7243	72.43%
CYP3A4 inhibition	-	0.9913	99.13%
CYP2C9 inhibition	-	0.9436	94.36%
CYP2C19 inhibition	-	0.9554	95.54%
CYP2D6 inhibition	-	0.9496	94.96%
CYP1A2 inhibition	-	0.7687	76.87%
CYP2C8 inhibition	-	0.9927	99.27%
CYP inhibitory promiscuity	-	0.8579	85.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5500	55.00%
Carcinogenicity (trinary)	Non-required	0.5766	57.66%
Eye corrosion	+	0.9881	98.81%
Eye irritation	+	0.9971	99.71%
Skin irritation	+	0.8808	88.08%
Skin corrosion	-	0.9559	95.59%
Ames mutagenesis	-	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6373	63.73%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.7875	78.75%
skin sensitisation	+	0.9268	92.68%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	-	0.8294	82.94%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	+	0.5351	53.51%
Acute Oral Toxicity (c)	III	0.5044	50.44%
Estrogen receptor binding	-	0.9520	95.20%
Androgen receptor binding	-	0.8827	88.27%
Thyroid receptor binding	-	0.8471	84.71%
Glucocorticoid receptor binding	-	0.9416	94.16%
Aromatase binding	-	0.8995	89.95%
PPAR gamma	-	0.9214	92.14%
Honey bee toxicity	-	0.9899	98.99%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8791	87.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1907	P15144	Aminopeptidase N	96.54%	93.31%
CHEMBL2581	P07339	Cathepsin D	94.93%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.63%	97.29%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.14%	92.86%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.76%	93.56%
CHEMBL2885	P07451	Carbonic anhydrase III	88.26%	87.45%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	87.35%	85.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.29%	97.25%
CHEMBL230	P35354	Cyclooxygenase-2	85.96%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.65%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	85.40%	97.79%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.30%	91.81%
CHEMBL268	P43235	Cathepsin K	82.63%	96.85%
CHEMBL221	P23219	Cyclooxygenase-1	81.89%	90.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.42%	92.08%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.29%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.07%	99.17%

Plants that contains it

• Glycyrrhiza

Cross-Links

• PubChem: 11582
• NPASS: NPC10563