3-Ethyl-4-methylpentane-1,4-diol

Details

• Internal ID: 50dec020-ac4d-426a-a23b-6f603052f256
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 3-ethyl-4-methylpentane-1,4-diol
• SMILES (Canonical): CCC(CCO)C(C)(C)O
• SMILES (Isomeric): CCC(CCO)C(C)(C)O
• InChI: InChI=1S/C8H18O2/c1-4-7(5-6-9)8(2,3)10/h7,9-10H,4-6H2,1-3H3
• InChI Key: VDXSHNXLTNHZGT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₈O₂
• Molecular Weight: 146.23 g/mol
• Exact Mass: 146.130679813 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.17
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9878	98.78%
Caco-2	+	0.6725	67.25%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5194	51.94%
OATP2B1 inhibitior	-	0.8412	84.12%
OATP1B1 inhibitior	+	0.9163	91.63%
OATP1B3 inhibitior	+	0.9401	94.01%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9337	93.37%
P-glycoprotein inhibitior	-	0.9777	97.77%
P-glycoprotein substrate	-	0.9023	90.23%
CYP3A4 substrate	-	0.6910	69.10%
CYP2C9 substrate	-	0.6538	65.38%
CYP2D6 substrate	-	0.7704	77.04%
CYP3A4 inhibition	-	0.8509	85.09%
CYP2C9 inhibition	-	0.8433	84.33%
CYP2C19 inhibition	-	0.8720	87.20%
CYP2D6 inhibition	-	0.9117	91.17%
CYP1A2 inhibition	-	0.6584	65.84%
CYP2C8 inhibition	-	0.9861	98.61%
CYP inhibitory promiscuity	-	0.7595	75.95%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.7146	71.46%
Eye corrosion	-	0.5805	58.05%
Eye irritation	+	0.9219	92.19%
Skin irritation	-	0.5932	59.32%
Skin corrosion	-	0.9488	94.88%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5400	54.00%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.6279	62.79%
skin sensitisation	+	0.7297	72.97%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.8778	87.78%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.4921	49.21%
Acute Oral Toxicity (c)	III	0.9209	92.09%
Estrogen receptor binding	-	0.9186	91.86%
Androgen receptor binding	-	0.9312	93.12%
Thyroid receptor binding	-	0.8576	85.76%
Glucocorticoid receptor binding	-	0.8532	85.32%
Aromatase binding	-	0.8821	88.21%
PPAR gamma	-	0.9018	90.18%
Honey bee toxicity	-	0.9452	94.52%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.9200	92.00%
Fish aquatic toxicity	-	0.7887	78.87%

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	97.03%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.67%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.60%	97.29%
CHEMBL2581	P07339	Cathepsin D	90.19%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.71%	96.61%
CHEMBL2996	Q05655	Protein kinase C delta	84.76%	97.79%
CHEMBL2885	P07451	Carbonic anhydrase III	82.39%	87.45%
CHEMBL3401	O75469	Pregnane X receptor	81.38%	94.73%
CHEMBL1977	P11473	Vitamin D receptor	80.42%	99.43%
CHEMBL4040	P28482	MAP kinase ERK2	80.27%	83.82%

Plants that contains it

• Cerbera manghas

Cross-Links

• PubChem: 54386973
• LOTUS: LTS0182384
• wikiData: Q105284432