1-(4-Methylphenyl)ethanol

Details

• Internal ID: 1425fa5e-8894-4662-966e-374f873c7450
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Toluenes
• IUPAC Name: 1-(4-methylphenyl)ethanol
• SMILES (Canonical): CC1=CC=C(C=C1)C(C)O
• SMILES (Isomeric): CC1=CC=C(C=C1)C(C)O
• InChI: InChI=1S/C9H12O/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8,10H,1-2H3
• InChI Key: JESIHYIJKKUWIS-UHFFFAOYSA-N
• Popularity: 90 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): 20.20 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.05
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 536-50-5
• 1-(p-Tolyl)ethanol
• Bilagen
• 1-p-Tolylethanol
• Norbilan
• Galinex
• Tomobil
• Methyl-p-tolylcarbinol
• p-Tolylmethylcarbinol
• 1-(4-Tolyl)ethanol
• 1-p-Tolyl-1-ethanol
• 1-(P-METHYLPHENYL)ETHANOL
• Benzenemethanol, .alpha.,4-dimethyl-
• Ethanol, 1-(p-tolyl)-
• 4-Methylphenylmethylcarbinol
• 4-Tolylmethylcarbinol
• p,alpha-Dimethylbenzyl alcohol
• MFCD00016860
• FEMA No. 3139
• 1-(4-methylphenyl)ethan-1-ol
• hawthorn carbinol
• NSC 41714
• 4-(alpha-Hydroxyethyl)toluene
• alpha,4-Dimethylbenzenemethanol
• p-Tolylmethylcarbinol [German]
• 4-Methyl-alpha-phenethyl alcohol
• p,.alpha.-Dimethylbenzyl alcohol
• 4-(.alpha.-Hydroxyethyl)toluene
• Benzyl alcohol, p,alpha-dimethyl-
• Benzenemethanol, alpha,4-dimethyl-
• EINECS 208-637-8
• EINECS 227-320-5
• UNII-MUV6GV10SL
• Benzyl alcohol, p,.alpha.-dimethyl-
• MUV6GV10SL
• BRN 1857562
• Methyl p-methylphenyl carbinol
• AI3-36459
• Dimethylbenzyl alcohol, p,alpha-
• .alpha.,4-Dimethylbenzenemethanol
• .alpha.,4-Dimethylbenzyl alcohol
• (1)-p,alpha-Dimethylbenzyl alcohol
• 4-Methyl-.alpha.-phenethyl alcohol
• (+/-)-1-(4-Methylphenyl)ethanol
• NSC-41714
• 4-06-00-03242 (Beilstein Handbook Reference)
• Methyl p-tolyl carbinol
• alpha,4-Dimethylbenzyl alcohol
• paratolyl methyl carbinol
• p-Methylphenyl Isopropanol
• p,a-Dimethylbenzyl Alcohol
• 4,a-Dimethylbenzyl alcohol
• 1-PARA-TOLYLETHANOL
• 4-(1-Hydroxyethyl)toluene
• Benzenemethanol,4-dimethyl-
• SCHEMBL427794
• Ethanol, 1-(4-methylphenyl)
• JESIHYIJKKUWIS-UHFFFAOYSA-
• DTXSID00862145
• CHEBI:191886
• 4-methyl-alpha-methylbenzyl alcohol
• BCA15454
• NSC41714
• (+-)-p,alpha-dimethylbenzyl alcohol
• 1-(1-hydroxyethyl)-4-methylbenzene
• AC1243
• STL356364
• (4-METHYLPHENYL)METHYLCARBINOL
• AKOS000120846
• AKOS016365958
• DIMETHYLBENZYL ALCOHOL [WHO-DD]
• LS-2677
• BENZENEMETHANOL, ?,4-DIMETHYL-
• BP-21186
• CS-11084
• SY005050
• 1-(p-Tolyl)ethanol, >=97.0% (GC)
• (+/-)-1-(P-METHYLPHENYL)ETHANOL
• (.+/-.)-p,.alpha.-Dimethylbenzyl alcohol
• DIMETHYLBENZYL ALCOHOL, P,.ALPHA.-
• DL-P,.ALPHA.-DIMETHYLBENZYL ALCOHOL
• CS-0153076
• FT-0605871
• M0448
• Benzenemethanol, .alpha.,4-dimethyl-, ( )-
• EN300-20831
• P,.ALPHA.-DIMETHYLBENZYL ALCOHOL [MI]
• Benzenemethanol, alpha,4-dimethyl-, (plusmn)-
• (+/-)-P,.ALPHA.-DIMETHYLBENZYL ALCOHOL
• Benzenemethanol, .alpha.,4-dimethyl-, (.+.)-
• Benzyl alcohol, p,.alpha.-dimethyl-, (.+.)-
• P-.ALPHA.-DIMETHYLBENZYL ALCOHOL [FHFI]
• (+/-)-.ALPHA.,4-DIMETHYLBENZENEMETHANOL
• Benzenemethanol, .alpha.,4-dimethyl-, (.+/-.)-
• W-105716
• Q27284239
• InChI=1/C9H12O/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8,10H,1-2H3
• 5788-09-0

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	+	0.9043	90.43%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6133	61.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9521	95.21%
OATP1B3 inhibitior	+	0.9734	97.34%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8909	89.09%
P-glycoprotein inhibitior	-	0.9776	97.76%
P-glycoprotein substrate	-	0.9775	97.75%
CYP3A4 substrate	-	0.8280	82.80%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	+	0.3686	36.86%
CYP3A4 inhibition	-	0.9215	92.15%
CYP2C9 inhibition	-	0.9455	94.55%
CYP2C19 inhibition	-	0.8453	84.53%
CYP2D6 inhibition	-	0.9378	93.78%
CYP1A2 inhibition	-	0.6326	63.26%
CYP2C8 inhibition	-	0.9958	99.58%
CYP inhibitory promiscuity	-	0.8913	89.13%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	+	0.5353	53.53%
Carcinogenicity (trinary)	Non-required	0.6626	66.26%
Eye corrosion	+	0.9566	95.66%
Eye irritation	+	0.9924	99.24%
Skin irritation	+	0.8956	89.56%
Skin corrosion	-	0.5474	54.74%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8109	81.09%
Micronuclear	-	0.9441	94.41%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	+	0.7631	76.31%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	-	0.6270	62.70%
Acute Oral Toxicity (c)	III	0.5123	51.23%
Estrogen receptor binding	-	0.9123	91.23%
Androgen receptor binding	-	0.8149	81.49%
Thyroid receptor binding	-	0.8522	85.22%
Glucocorticoid receptor binding	-	0.9172	91.72%
Aromatase binding	-	0.8946	89.46%
PPAR gamma	-	0.8885	88.85%
Honey bee toxicity	-	0.9715	97.15%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	-	0.4356	43.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.99%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.82%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.61%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.19%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	85.01%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.55%	93.65%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.05%	93.56%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.62%	100.00%

Plants that contains it

• Curcuma longa
• Ixora chinensis

Cross-Links

• PubChem: 10817
• NPASS: NPC193292
• LOTUS: LTS0166437
• wikiData: Q27284239