1-(Benzo[d][1,3]dioxol-5-yl)butan-1-ol

Details

• Internal ID: 34b66516-68da-4c32-a482-f0c0eb167c4b
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)butan-1-ol
• SMILES (Canonical): CCCC(C1=CC2=C(C=C1)OCO2)O
• SMILES (Isomeric): CCCC(C1=CC2=C(C=C1)OCO2)O
• InChI: InChI=1S/C11H14O3/c1-2-3-9(12)8-4-5-10-11(6-8)14-7-13-10/h4-6,9,12H,2-3,7H2,1H3
• InChI Key: JDNZZHLJFNDNMX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₃
• Molecular Weight: 194.23 g/mol
• Exact Mass: 194.094294304 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.25
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 1-(Benzo[d][1,3]dioxol-5-yl)butan-1-ol
• alpha-propyl-piperonyl alcohol
• SCHEMBL5493126
• JDNZZHLJFNDNMX-UHFFFAOYSA-N
• 1-(1,3-benzodioxol-5-yl)-1butanol
• AKOS013210154
• 1-(1,3-benzodioxol-5-yl)-1-butanol
• 1-(3,4-methylenedioxyphenyl)-n-butanol
• 1-(2H-1,3-benzodioxol-5-yl)butan-1-ol
• 1-[3,4-(Methylenedioxy)phenyl]-1-butanol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.6761	67.61%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7004	70.04%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.9372	93.72%
OATP1B3 inhibitior	+	0.9323	93.23%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7654	76.54%
P-glycoprotein inhibitior	-	0.9559	95.59%
P-glycoprotein substrate	-	0.8969	89.69%
CYP3A4 substrate	-	0.7253	72.53%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	+	0.3772	37.72%
CYP3A4 inhibition	-	0.7213	72.13%
CYP2C9 inhibition	-	0.7712	77.12%
CYP2C19 inhibition	-	0.5624	56.24%
CYP2D6 inhibition	-	0.7934	79.34%
CYP1A2 inhibition	+	0.6965	69.65%
CYP2C8 inhibition	-	0.9696	96.96%
CYP inhibitory promiscuity	-	0.7714	77.14%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Warning	0.4508	45.08%
Eye corrosion	-	0.9684	96.84%
Eye irritation	+	0.8947	89.47%
Skin irritation	-	0.5717	57.17%
Skin corrosion	-	0.8445	84.45%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5344	53.44%
Micronuclear	-	0.8141	81.41%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6706	67.06%
Acute Oral Toxicity (c)	III	0.7993	79.93%
Estrogen receptor binding	+	0.7112	71.12%
Androgen receptor binding	-	0.5951	59.51%
Thyroid receptor binding	-	0.5593	55.93%
Glucocorticoid receptor binding	-	0.5954	59.54%
Aromatase binding	-	0.8385	83.85%
PPAR gamma	-	0.7438	74.38%
Honey bee toxicity	-	0.9523	95.23%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	-	0.3963	39.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.15%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.79%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.42%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	94.74%	94.80%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.88%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.40%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.73%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	88.30%	94.73%
CHEMBL2039	P27338	Monoamine oxidase B	83.80%	92.51%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	83.21%	95.00%
CHEMBL4208	P20618	Proteasome component C5	82.69%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.68%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.79%	99.17%

Plants that contains it

• Sagittaria sagittifolia

Cross-Links

• PubChem: 10375365
• NPASS: NPC260384