2,4-Dimethylpentane

Details

• Internal ID: 2f0eda54-5ecd-4ca3-bf8b-dae60e824545
• Taxonomy: Hydrocarbons > Saturated hydrocarbons > Alkanes > Branched alkanes
• IUPAC Name: 2,4-dimethylpentane
• SMILES (Canonical): CC(C)CC(C)C
• SMILES (Isomeric): CC(C)CC(C)C
• InChI: InChI=1S/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H3
• InChI Key: BZHMBWZPUJHVEE-UHFFFAOYSA-N
• Popularity: 389 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: 3.40
• Atomic LogP (AlogP): 2.69
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 108-08-7
• Pentane, 2,4-dimethyl-
• 4JT8Q9QOHI
• 2,4-dimethyl-pentane
• NSC-61989
• DTXSID2059358
• RefChem:82544
• DTXCID0033099
• 203-548-0
• Diisopropylmethane
• MFCD00008945
• pentane,2,4-dimethyl-
• UNII-4JT8Q9QOHI
• NSC61989
• EINECS 203-548-0
• NSC 61989
• SCHEMBL38321
• SCHEMBL38322
• SCHEMBL40590
• SCHEMBL56255
• SCHEMBL82969
• 2,4-Dimethylpentane, 99%
• SCHEMBL194858
• SCHEMBL321376
• SCHEMBL4785860
• SCHEMBL7289527
• SCHEMBL9215179
• SCHEMBL9830288
• SCHEMBL10537874
• SCHEMBL16468814
• SCHEMBL23069456
• SCHEMBL23069502
• AKOS015841725
• 2,4-Dimethylpentane, analytical standard
• LS-13365
• DB-040810
• D0769
• NS00019864
• D89716
• F342241
• Q2813787
• InChI=1/C7H16/c1-6(2)5-7(3)4/h6-7H,5H2,1-4H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9881	98.81%
Caco-2	+	0.5381	53.81%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Lysosomes	0.4724	47.24%
OATP2B1 inhibitior	-	0.8628	86.28%
OATP1B1 inhibitior	+	0.9682	96.82%
OATP1B3 inhibitior	+	0.9557	95.57%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9412	94.12%
P-glycoprotein inhibitior	-	0.9777	97.77%
P-glycoprotein substrate	-	0.9509	95.09%
CYP3A4 substrate	-	0.8165	81.65%
CYP2C9 substrate	-	0.8153	81.53%
CYP2D6 substrate	-	0.7243	72.43%
CYP3A4 inhibition	-	0.9712	97.12%
CYP2C9 inhibition	-	0.9550	95.50%
CYP2C19 inhibition	-	0.9653	96.53%
CYP2D6 inhibition	-	0.9355	93.55%
CYP1A2 inhibition	-	0.8972	89.72%
CYP2C8 inhibition	-	0.9979	99.79%
CYP inhibitory promiscuity	-	0.8931	89.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6383	63.83%
Carcinogenicity (trinary)	Warning	0.5141	51.41%
Eye corrosion	+	0.9963	99.63%
Eye irritation	+	0.9966	99.66%
Skin irritation	+	0.8332	83.32%
Skin corrosion	-	0.9823	98.23%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7858	78.58%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.8818	88.18%
skin sensitisation	+	0.7791	77.91%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	-	0.9000	90.00%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	+	0.5375	53.75%
Acute Oral Toxicity (c)	III	0.6294	62.94%
Estrogen receptor binding	-	0.9191	91.91%
Androgen receptor binding	-	0.9226	92.26%
Thyroid receptor binding	-	0.8736	87.36%
Glucocorticoid receptor binding	-	0.9189	91.89%
Aromatase binding	-	0.7757	77.57%
PPAR gamma	-	0.9091	90.91%
Honey bee toxicity	-	0.9233	92.33%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.7458	74.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.51%	98.95%
CHEMBL1907	P15144	Aminopeptidase N	87.29%	93.31%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.71%	96.09%
CHEMBL3837	P07711	Cathepsin L	85.46%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.32%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	81.93%	90.17%
CHEMBL2885	P07451	Carbonic anhydrase III	81.19%	87.45%

Plants that contains it

• Santalum album

Cross-Links

• PubChem: 7907
• NPASS: NPC270532