moskachan C

Details

• Internal ID: c3eac84c-a5ee-40d4-b6aa-a1e5665339db
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: 6-(1,3-benzodioxol-5-yl)hexan-2-ol
• SMILES (Canonical): CC(CCCCC1=CC2=C(C=C1)OCO2)O
• SMILES (Isomeric): CC(CCCCC1=CC2=C(C=C1)OCO2)O
• InChI: InChI=1S/C13H18O3/c1-10(14)4-2-3-5-11-6-7-12-13(8-11)16-9-15-12/h6-8,10,14H,2-5,9H2,1H3
• InChI Key: CRJTVKZRDOEDRM-UHFFFAOYSA-N
• Popularity: 2 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): 2.51
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• CHEMBL486379
• 6-(3,4-methylenedioxyphenyl)-2-hexanol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9931	99.31%
Caco-2	+	0.9435	94.35%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6985	69.85%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.9448	94.48%
OATP1B3 inhibitior	+	0.9163	91.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8102	81.02%
BSEP inhibitior	-	0.7312	73.12%
P-glycoprotein inhibitior	-	0.9521	95.21%
P-glycoprotein substrate	-	0.8032	80.32%
CYP3A4 substrate	-	0.5572	55.72%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	+	0.3772	37.72%
CYP3A4 inhibition	-	0.6606	66.06%
CYP2C9 inhibition	-	0.7658	76.58%
CYP2C19 inhibition	-	0.6214	62.14%
CYP2D6 inhibition	-	0.8129	81.29%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.9527	95.27%
CYP inhibitory promiscuity	-	0.7680	76.80%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.4419	44.19%
Eye corrosion	-	0.9733	97.33%
Eye irritation	+	0.7805	78.05%
Skin irritation	-	0.5810	58.10%
Skin corrosion	-	0.8567	85.67%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6897	68.97%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.6482	64.82%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7401	74.01%
Acute Oral Toxicity (c)	III	0.7205	72.05%
Estrogen receptor binding	+	0.7835	78.35%
Androgen receptor binding	+	0.7163	71.63%
Thyroid receptor binding	+	0.5855	58.55%
Glucocorticoid receptor binding	-	0.5519	55.19%
Aromatase binding	+	0.5205	52.05%
PPAR gamma	-	0.5187	51.87%
Honey bee toxicity	-	0.9429	94.29%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.8785	87.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.30%	98.95%
CHEMBL2039	P27338	Monoamine oxidase B	96.00%	92.51%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.92%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.34%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.18%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.10%	96.77%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	93.91%	94.80%
CHEMBL3401	O75469	Pregnane X receptor	91.95%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.63%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.42%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.91%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.55%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.53%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.86%	92.62%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.01%	90.24%

Plants that contains it

• Ruta angustifolia

Cross-Links

• PubChem: 44558951
• LOTUS: LTS0034689
• wikiData: Q104968568