(R)-(1-methoxyethyl)benzene

Details

• Internal ID: 77283a78-a0e9-4605-876e-797df56ed148
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzylethers
• IUPAC Name: [(1R)-1-methoxyethyl]benzene
• SMILES (Canonical): CC(C1=CC=CC=C1)OC
• SMILES (Isomeric): C[C@H](C1=CC=CC=C1)OC
• InChI: InChI=1S/C9H12O/c1-8(10-2)9-6-4-3-5-7-9/h3-8H,1-2H3/t8-/m1/s1
• InChI Key: PLKSMSKTENNPEJ-MRVPVSSYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O
• Molecular Weight: 136.19 g/mol
• Exact Mass: 136.088815002 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.39
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 52224-89-2
• starbld0005015
• (R)-1-Methoxy-1-phenylethane
• SCHEMBL11961445
• SCHEMBL12280720

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	+	0.8605	86.05%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.8714	87.14%
Subcellular localzation	Mitochondria	0.6868	68.68%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9438	94.38%
OATP1B3 inhibitior	+	0.9758	97.58%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9435	94.35%
P-glycoprotein inhibitior	-	0.9867	98.67%
P-glycoprotein substrate	-	0.9711	97.11%
CYP3A4 substrate	-	0.7763	77.63%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.6702	67.02%
CYP3A4 inhibition	-	0.9750	97.50%
CYP2C9 inhibition	-	0.9602	96.02%
CYP2C19 inhibition	-	0.8095	80.95%
CYP2D6 inhibition	-	0.9244	92.44%
CYP1A2 inhibition	-	0.5274	52.74%
CYP2C8 inhibition	-	0.9880	98.80%
CYP inhibitory promiscuity	-	0.7176	71.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5223	52.23%
Carcinogenicity (trinary)	Non-required	0.5282	52.82%
Eye corrosion	+	0.8682	86.82%
Eye irritation	+	0.9604	96.04%
Skin irritation	+	0.6970	69.70%
Skin corrosion	-	0.9913	99.13%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6353	63.53%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.7350	73.50%
skin sensitisation	+	0.7928	79.28%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	-	0.5596	55.96%
Acute Oral Toxicity (c)	III	0.6655	66.55%
Estrogen receptor binding	-	0.9302	93.02%
Androgen receptor binding	-	0.8339	83.39%
Thyroid receptor binding	-	0.9015	90.15%
Glucocorticoid receptor binding	-	0.9547	95.47%
Aromatase binding	-	0.9119	91.19%
PPAR gamma	-	0.9188	91.88%
Honey bee toxicity	-	0.8376	83.76%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.7700	77.00%
Fish aquatic toxicity	-	0.5078	50.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	93.25%	94.08%
CHEMBL2581	P07339	Cathepsin D	92.65%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.40%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.13%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	83.23%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.09%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.15%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.22%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.54%	86.33%

Plants that contains it

• Panax notoginseng

Cross-Links

• PubChem: 10776403
• NPASS: NPC105562