(3R,4R)-3,4-dimethylheptane

Details

• Internal ID: 10627723-1e2d-4ecc-a4b4-5f3dcb7d6606
• Taxonomy: Hydrocarbons > Saturated hydrocarbons
• IUPAC Name: (3R,4R)-3,4-dimethylheptane
• SMILES (Canonical): CCCC(C)C(C)CC
• SMILES (Isomeric): CCC[C@@H](C)[C@H](C)CC
• InChI: InChI=1S/C9H20/c1-5-7-9(4)8(3)6-2/h8-9H,5-7H2,1-4H3/t8-,9-/m1/s1
• InChI Key: MAKRYGRRIKSDES-RKDXNWHRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₂₀
• Molecular Weight: 128.25 g/mol
• Exact Mass: 128.156500638 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: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9917	99.17%
Caco-2	+	0.9296	92.96%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Lysosomes	0.5432	54.32%
OATP2B1 inhibitior	-	0.8332	83.32%
OATP1B1 inhibitior	+	0.9347	93.47%
OATP1B3 inhibitior	+	0.9471	94.71%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9454	94.54%
P-glycoprotein inhibitior	-	0.9809	98.09%
P-glycoprotein substrate	-	0.9366	93.66%
CYP3A4 substrate	-	0.7739	77.39%
CYP2C9 substrate	-	0.8153	81.53%
CYP2D6 substrate	-	0.7243	72.43%
CYP3A4 inhibition	-	0.9842	98.42%
CYP2C9 inhibition	-	0.9267	92.67%
CYP2C19 inhibition	-	0.9483	94.83%
CYP2D6 inhibition	-	0.9386	93.86%
CYP1A2 inhibition	-	0.6549	65.49%
CYP2C8 inhibition	-	0.9935	99.35%
CYP inhibitory promiscuity	-	0.7959	79.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.6062	60.62%
Eye corrosion	+	0.9906	99.06%
Eye irritation	+	0.9864	98.64%
Skin irritation	+	0.8624	86.24%
Skin corrosion	-	0.9704	97.04%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6156	61.56%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.6802	68.02%
skin sensitisation	+	0.9268	92.68%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.9086	90.86%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	+	0.5981	59.81%
Acute Oral Toxicity (c)	III	0.5369	53.69%
Estrogen receptor binding	-	0.9138	91.38%
Androgen receptor binding	-	0.8736	87.36%
Thyroid receptor binding	-	0.8396	83.96%
Glucocorticoid receptor binding	-	0.9380	93.80%
Aromatase binding	-	0.8523	85.23%
PPAR gamma	-	0.9101	91.01%
Honey bee toxicity	-	0.9585	95.85%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9752	97.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.06%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.59%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.62%	97.25%
CHEMBL1907	P15144	Aminopeptidase N	84.09%	93.31%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	81.88%	97.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.99%	93.56%
CHEMBL2885	P07451	Carbonic anhydrase III	80.82%	87.45%

Plants that contains it

• Panax ginseng

Cross-Links

• PubChem: 59954486
• NPASS: NPC222721