3-Methylpentane

Details

• Internal ID: d5bbf6b7-4fa0-48ac-b56e-d9d8b29267c0
• Taxonomy: Hydrocarbons > Saturated hydrocarbons > Alkanes > Branched alkanes
• IUPAC Name: 3-methylpentane
• SMILES (Canonical): CCC(C)CC
• SMILES (Isomeric): CCC(C)CC
• InChI: InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3
• InChI Key: PFEOZHBOMNWTJB-UHFFFAOYSA-N
• Popularity: 1,432 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₄
• Molecular Weight: 86.18 g/mol
• Exact Mass: 86.109550447 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.44
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 96-14-0
• Pentane, 3-methyl-
• 3-Methyl-pentane
• Diethylmethylmethane
• UNII-XD8O3ML76T
• XD8O3ML76T
• CHEBI:88373
• HSDB 5300
• EINECS 202-481-4
• NSC 66497
• NSC-66497
• AI3-28852
• 3-Methylpentane, analytical standard
• 3-methylpentan
• 3-methyl pentane
• Methylpentane, 3-
• Pentano, 3-metil-
• 1,2-DIMETHYLBUTENE
• 3-Methylpentane, >=99%
• (C2H5)2CHCH3
• CHEMBL357767
• DTXSID8052647
• PFEOZHBOMNWTJB-UHFFFAOYSA-N
• NSC66497
• MFCD00009342
• AKOS015841880
• FT-0616168
• M0383
• Q223107
• J-002021
• InChI=1/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9934	99.34%
Caco-2	+	0.8606	86.06%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Lysosomes	0.5861	58.61%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.9437	94.37%
OATP1B3 inhibitior	+	0.9499	94.99%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9222	92.22%
P-glycoprotein inhibitior	-	0.9850	98.50%
P-glycoprotein substrate	-	0.9771	97.71%
CYP3A4 substrate	-	0.8399	83.99%
CYP2C9 substrate	-	0.8153	81.53%
CYP2D6 substrate	-	0.7243	72.43%
CYP3A4 inhibition	-	0.9773	97.73%
CYP2C9 inhibition	-	0.9377	93.77%
CYP2C19 inhibition	-	0.9540	95.40%
CYP2D6 inhibition	-	0.9196	91.96%
CYP1A2 inhibition	-	0.8308	83.08%
CYP2C8 inhibition	-	0.9967	99.67%
CYP inhibitory promiscuity	-	0.8566	85.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6300	63.00%
Carcinogenicity (trinary)	Non-required	0.5310	53.10%
Eye corrosion	+	0.9889	98.89%
Eye irritation	+	0.9958	99.58%
Skin irritation	+	0.8902	89.02%
Skin corrosion	-	0.9294	92.94%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7487	74.87%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.8142	81.42%
skin sensitisation	+	0.8860	88.60%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	+	0.4860	48.60%
Acute Oral Toxicity (c)	III	0.5742	57.42%
Estrogen receptor binding	-	0.9112	91.12%
Androgen receptor binding	-	0.8996	89.96%
Thyroid receptor binding	-	0.8461	84.61%
Glucocorticoid receptor binding	-	0.9405	94.05%
Aromatase binding	-	0.8540	85.40%
PPAR gamma	-	0.9058	90.58%
Honey bee toxicity	-	0.9643	96.43%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.8714	87.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.81%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.80%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.93%	97.25%
CHEMBL2885	P07451	Carbonic anhydrase III	81.71%	87.45%

Plants that contains it

• Glycyrrhiza
• Pinellia ternata

Cross-Links

• PubChem: 7282
• NPASS: NPC70408