5-(1,3-Benzodioxol-5-yl)-2-methylpentan-1-ol

Details

• Internal ID: b0c96f44-0a21-4301-911f-4fac13c73d35
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: 5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol
• SMILES (Canonical): CC(CCCC1=CC2=C(C=C1)OCO2)CO
• SMILES (Isomeric): CC(CCCC1=CC2=C(C=C1)OCO2)CO
• InChI: InChI=1S/C13H18O3/c1-10(8-14)3-2-4-11-5-6-12-13(7-11)16-9-15-12/h5-7,10,14H,2-4,8-9H2,1H3
• InChI Key: XTZCUMHDZXLQOU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₃
• Molecular Weight: 222.28 g/mol
• Exact Mass: 222.125594432 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.37
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9880	98.80%
Caco-2	+	0.8930	89.30%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6178	61.78%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.9435	94.35%
OATP1B3 inhibitior	+	0.9194	91.94%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.7352	73.52%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.9663	96.63%
P-glycoprotein substrate	-	0.7700	77.00%
CYP3A4 substrate	-	0.5872	58.72%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6853	68.53%
CYP3A4 inhibition	-	0.5859	58.59%
CYP2C9 inhibition	-	0.6065	60.65%
CYP2C19 inhibition	+	0.5400	54.00%
CYP2D6 inhibition	-	0.7255	72.55%
CYP1A2 inhibition	+	0.5846	58.46%
CYP2C8 inhibition	-	0.9470	94.70%
CYP inhibitory promiscuity	-	0.6851	68.51%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.4689	46.89%
Eye corrosion	-	0.9736	97.36%
Eye irritation	-	0.5196	51.96%
Skin irritation	-	0.7077	70.77%
Skin corrosion	-	0.9098	90.98%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7083	70.83%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.6946	69.46%
skin sensitisation	-	0.7176	71.76%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6521	65.21%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.7625	76.25%
Acute Oral Toxicity (c)	III	0.7251	72.51%
Estrogen receptor binding	+	0.7761	77.61%
Androgen receptor binding	+	0.6274	62.74%
Thyroid receptor binding	-	0.5503	55.03%
Glucocorticoid receptor binding	-	0.6364	63.64%
Aromatase binding	+	0.5711	57.11%
PPAR gamma	-	0.6335	63.35%
Honey bee toxicity	-	0.9738	97.38%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6755	67.55%
Fish aquatic toxicity	+	0.9529	95.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.65%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.70%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.45%	94.45%
CHEMBL2039	P27338	Monoamine oxidase B	95.99%	92.51%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	94.01%	94.80%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.50%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.20%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.13%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.76%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.53%	90.71%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.54%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.22%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.65%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	81.00%	95.93%

Plants that contains it

• Ruta chalepensis

Cross-Links

• PubChem: 163079448
• LOTUS: LTS0028224
• wikiData: Q105342007