alpha-Ethynylbenzenemethanol

Details

• Internal ID: 05ca6687-9c24-4b01-98d1-1bb33478f681
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: 1-phenylprop-2-yn-1-ol
• InChI: InChI=1S/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7,9-10H
• InChI Key: UIGLAZDLBZDVBL-UHFFFAOYSA-N
• Popularity: 110 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₈O
• Molecular Weight: 132.16 g/mol
• Exact Mass: 132.057514874 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.35
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 1-Phenylprop-2-yn-1-ol
• alpha-Ethynylbenzenemethanol
• DTXSID10871061
• RefChem:1076506
• DTXCID70818735
• 224-064-6
• 1-Phenyl-2-propyn-1-ol
• 1-Phenylpropargyl alcohol
• Ethynylphenylcarbinol
• Phenylethynylcarbinol
• 2-Propyn-1-ol, 1-phenyl-
• Benzyl alcohol, .alpha.-ethynyl-
• Benzenemethanol, .alpha.-ethynyl-
• NSC 4326
• MFCD00021860
• phenylpropargyl alcohol
• 1-Phenyl-2-propyne-1-ol
• .alpha.-Ethynylbenzyl alcohol
• .alpha.-Phenylpropargyl alcohol
• alpha-Ethynylbenzyl alcohol
• alpha-Phenylpropargyl alcohol
• 1-Phenyl-prop-2-yn-1-ol
• EINECS 224-064-6
• AI3-24430
• Benzenemethanol, alpha-ethynyl-
• 1-Phenyl-2-propyn-1-ol, 98%
• BENZYL ALCOHOL, alpha-ETHYNYL-
• SCHEMBL77244
• 3-hydroxy-3-phenyl-1-propyne
• alpha-(Ethynyl)-benzenemethanol
• SCHEMBL1253893
• SCHEMBL8668751
• CHEMBL2323854
• SCHEMBL28902605
• NSC4326
• NSC-4326
• AC1347
• SBB008986
• AKOS009157774
• CS-W013411
• DS-6255
• SB44754
• SY008627
• DB-072935
• DB-073516
• NS00048255
• P0220
• ST51024558
• EN300-199599
• F166100
• F0001-1173
• InChI=1/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7,9-10

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9896	98.96%
Caco-2	+	0.8829	88.29%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5867	58.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9614	96.14%
OATP1B3 inhibitior	+	0.9666	96.66%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9061	90.61%
P-glycoprotein inhibitior	-	0.9825	98.25%
P-glycoprotein substrate	-	0.9901	99.01%
CYP3A4 substrate	-	0.7997	79.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3536	35.36%
CYP3A4 inhibition	-	0.9529	95.29%
CYP2C9 inhibition	-	0.8937	89.37%
CYP2C19 inhibition	-	0.7801	78.01%
CYP2D6 inhibition	-	0.9635	96.35%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.9637	96.37%
CYP inhibitory promiscuity	-	0.7972	79.72%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	+	0.5353	53.53%
Carcinogenicity (trinary)	Non-required	0.5723	57.23%
Eye corrosion	+	0.9425	94.25%
Eye irritation	+	0.9628	96.28%
Skin irritation	+	0.9554	95.54%
Skin corrosion	+	0.9184	91.84%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8203	82.03%
Micronuclear	-	0.8982	89.82%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	+	0.8452	84.52%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.6896	68.96%
Acute Oral Toxicity (c)	II	0.5545	55.45%
Estrogen receptor binding	-	0.8700	87.00%
Androgen receptor binding	-	0.8425	84.25%
Thyroid receptor binding	-	0.7763	77.63%
Glucocorticoid receptor binding	-	0.7751	77.51%
Aromatase binding	-	0.6961	69.61%
PPAR gamma	-	0.7030	70.30%
Honey bee toxicity	-	0.8711	87.11%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.4039	40.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	96.65%	90.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.31%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.17%	94.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.95%	91.11%
CHEMBL3902	P09211	Glutathione S-transferase Pi	86.37%	93.81%
CHEMBL2581	P07339	Cathepsin D	85.72%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.66%	95.56%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.48%	94.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.63%	95.50%

Plants that contains it

• Syzygium aromaticum

Cross-Links

• PubChem: 20155
• NPASS: NPC299066