(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-1-ol

Details

• Internal ID: ece8e2a3-6595-4dac-87fc-fdb50df47b2a
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: (1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-1-ol
• SMILES (Canonical): CCC(C1=CC2=C(C(=C1)OC)OCO2)O
• SMILES (Isomeric): CC[C@@H](C1=CC2=C(C(=C1)OC)OCO2)O
• InChI: InChI=1S/C11H14O4/c1-3-8(12)7-4-9(13-2)11-10(5-7)14-6-15-11/h4-5,8,12H,3,6H2,1-2H3/t8-/m0/s1
• InChI Key: QXAWUMIJXBTEMR-QMMMGPOBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₄
• Molecular Weight: 210.23 g/mol
• Exact Mass: 210.08920892 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.87
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9899	98.99%
Caco-2	+	0.7908	79.08%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6177	61.77%
OATP2B1 inhibitior	-	0.8599	85.99%
OATP1B1 inhibitior	+	0.9308	93.08%
OATP1B3 inhibitior	+	0.9144	91.44%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8760	87.60%
P-glycoprotein inhibitior	-	0.9603	96.03%
P-glycoprotein substrate	-	0.8927	89.27%
CYP3A4 substrate	-	0.6254	62.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4302	43.02%
CYP3A4 inhibition	+	0.5097	50.97%
CYP2C9 inhibition	-	0.6636	66.36%
CYP2C19 inhibition	-	0.5131	51.31%
CYP2D6 inhibition	-	0.6032	60.32%
CYP1A2 inhibition	+	0.5724	57.24%
CYP2C8 inhibition	-	0.8712	87.12%
CYP inhibitory promiscuity	-	0.5443	54.43%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9008	90.08%
Carcinogenicity (trinary)	Non-required	0.4431	44.31%
Eye corrosion	-	0.9802	98.02%
Eye irritation	+	0.7148	71.48%
Skin irritation	-	0.7258	72.58%
Skin corrosion	-	0.9597	95.97%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.5101	51.01%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.5587	55.87%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.7680	76.80%
Acute Oral Toxicity (c)	III	0.7045	70.45%
Estrogen receptor binding	-	0.6809	68.09%
Androgen receptor binding	-	0.7514	75.14%
Thyroid receptor binding	+	0.5319	53.19%
Glucocorticoid receptor binding	-	0.5562	55.62%
Aromatase binding	-	0.9165	91.65%
PPAR gamma	-	0.6108	61.08%
Honey bee toxicity	-	0.8100	81.00%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.5837	58.37%

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	97.90%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.30%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.74%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.76%	85.14%
CHEMBL2581	P07339	Cathepsin D	92.11%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.42%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.48%	94.45%
CHEMBL4208	P20618	Proteasome component C5	89.07%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.14%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.92%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.29%	99.17%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.16%	89.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.13%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.86%	89.62%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.42%	94.80%

Plants that contains it

• Ferula communis
• Stellaria dichotoma

Cross-Links

• PubChem: 162861931
• LOTUS: LTS0225994
• wikiData: Q105229502