Propargyl alcohol

Details

• Internal ID: 68b150aa-41c6-430e-b55f-8cb712fcc602
• Taxonomy: Acetylides
• IUPAC Name: prop-2-yn-1-ol
• SMILES (Canonical): C#CCO
• SMILES (Isomeric): C#CCO
• InChI: InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2
• InChI Key: TVDSBUOJIPERQY-UHFFFAOYSA-N
• Popularity: 1,807 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃H₄O
• Molecular Weight: 56.06 g/mol
• Exact Mass: 56.026214747 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -0.39
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• Prop-2-yn-1-ol
• 2-Propyn-1-ol
• 107-19-7
• 2-Propynyl alcohol
• Ethynylcarbinol
• 1-Propyn-3-ol
• Ethynyl carbinol
• Methanol, ethynyl-
• Propynyl alcohol
• 2-Propynol
• 3-Propynol
• 1-Hydroxy-2-propyne
• 3-Hydroxy-1-propyne
• Acetylenylcarbinol
• Acetylene carbinol
• Agrisynth PA
• Propiolic alcohol
• RCRA waste number P102
• prop-2-yne-1-ol
• Prop-2-in-1-ol
• propargylalcohol
• 1-Propyn-3-yl alcohol
• NSC 8804
• CCRIS 6781
• HSDB 6054
• EINECS 203-471-2
• NA1986
• RCRA waste no. P102
• BRN 0506003
• UNII-E920VF499L
• AI3-24359
• DTXSID5021883
• CHEBI:28905
• E920VF499L
• NSC-8804
• EC 203-471-2
• Propargyl alcohol [NA1986] [Flammable liquid]
• 4-01-00-02214 (Beilstein Handbook Reference)
• 2-propyne-1-ol
• ethynylmethanol
• prop-2-ynol
• propyn-3-ol
• Alcool propargylique
• 1-Propyne-3-ol
• 2-propyn-1 ol
• MFCD00002912
• prop-2-yn-I-ol
• 2-Propin-1-ol
• prop-1-yn-3-ol
• Prop-2-ino-1-ol
• PRO (CHRIS Code)
• Propargyl alcohol, 99%
• bmse000363
• HC.$.CCH2OH
• WLN: Q2UU1
• PROPARGYL ALCOHOL [MI]
• DTXCID301883
• CHEMBL1563026
• PROPARGYL ALCOHOL [HSDB]
• NSC8804
• Tox21_200976
• BBL011350
• LS-434
• STL146440
• AKOS000118737
• NA 1986
• NCGC00091559-01
• NCGC00091559-02
• NCGC00258529-01
• BP-30161
• CAS-107-19-7
• P0536
• EN300-19326
• C05986
• InChI=1/C3H4O/c1-2-3-4/h1,4H,3H
• Propargyl alcohol [NA1986] [Flammable liquid]
• Q903345
• Q-201629
• F0001-0140

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9795	97.95%
Caco-2	+	0.6792	67.92%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Lysosomes	0.5542	55.42%
OATP2B1 inhibitior	-	0.8726	87.26%
OATP1B1 inhibitior	+	0.9642	96.42%
OATP1B3 inhibitior	+	0.9549	95.49%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9406	94.06%
P-glycoprotein inhibitior	-	0.9853	98.53%
P-glycoprotein substrate	-	0.9948	99.48%
CYP3A4 substrate	-	0.8226	82.26%
CYP2C9 substrate	-	0.8245	82.45%
CYP2D6 substrate	-	0.7865	78.65%
CYP3A4 inhibition	-	0.9661	96.61%
CYP2C9 inhibition	-	0.8977	89.77%
CYP2C19 inhibition	-	0.8969	89.69%
CYP2D6 inhibition	-	0.9745	97.45%
CYP1A2 inhibition	-	0.6094	60.94%
CYP2C8 inhibition	-	0.9884	98.84%
CYP inhibitory promiscuity	-	0.8828	88.28%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	+	0.5683	56.83%
Carcinogenicity (trinary)	Non-required	0.5597	55.97%
Eye corrosion	+	0.9901	99.01%
Eye irritation	+	0.9849	98.49%
Skin irritation	+	0.9014	90.14%
Skin corrosion	+	0.9671	96.71%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7792	77.92%
Micronuclear	-	0.7741	77.41%
Hepatotoxicity	+	0.5356	53.56%
skin sensitisation	-	0.7191	71.91%
Respiratory toxicity	-	0.9333	93.33%
Reproductive toxicity	-	0.8222	82.22%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.5500	55.00%
Acute Oral Toxicity (c)	I	0.7755	77.55%
Estrogen receptor binding	-	0.9302	93.02%
Androgen receptor binding	-	0.9530	95.30%
Thyroid receptor binding	-	0.8684	86.84%
Glucocorticoid receptor binding	-	0.9017	90.17%
Aromatase binding	-	0.8678	86.78%
PPAR gamma	-	0.9031	90.31%
Honey bee toxicity	-	0.9358	93.58%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.8742	87.42%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	22387.2 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	84.73%	92.51%
CHEMBL230	P35354	Cyclooxygenase-2	80.44%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.12%	96.09%

Plants that contains it

• Foeniculum vulgare

Cross-Links

• PubChem: 7859
• NPASS: NPC34153
• ChEMBL: CHEMBL1563026