3-(3-Hydroxypropyl)phenol

Details

• Internal ID: b7b700ed-83df-4e38-b27f-43ef5bbd16c0
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
• IUPAC Name: 3-(3-hydroxypropyl)phenol
• SMILES (Canonical): C1=CC(=CC(=C1)O)CCCO
• SMILES (Isomeric): C1=CC(=CC(=C1)O)CCCO
• InChI: InChI=1S/C9H12O2/c10-6-2-4-8-3-1-5-9(11)7-8/h1,3,5,7,10-11H,2,4,6H2
• InChI Key: TVQDIGAZKJXXLX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O₂
• Molecular Weight: 152.19 g/mol
• Exact Mass: 152.083729621 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.32
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• 1424-74-4
• 3-(3-Hydroxy-propyl)-phenol
• 3-(3-HYDROXYPROPYL)-PHENOL
• Benzenepropanol, 3-hydroxy-
• 3-(3-hydroxyphenyl)propanol
• 3-m-hydroxyphenylpropyl alcohol
• SCHEMBL2978591
• DTXSID60438466
• TVQDIGAZKJXXLX-UHFFFAOYSA-N
• MFCD09028718
• AKOS005217789
• AC-9300
• AS-37887
• CS-0171131
• FT-0763077
• EN300-1637381
• A807915
• 3-(3-hydroxypropyl)phenol;3-(3-HYDROXYPROPYL)-PHENOL

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9917	99.17%
Caco-2	+	0.9225	92.25%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8414	84.14%
OATP2B1 inhibitior	-	0.8631	86.31%
OATP1B1 inhibitior	+	0.8867	88.67%
OATP1B3 inhibitior	+	0.9366	93.66%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9399	93.99%
P-glycoprotein inhibitior	-	0.9932	99.32%
P-glycoprotein substrate	-	0.7700	77.00%
CYP3A4 substrate	-	0.6372	63.72%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	+	0.3900	39.00%
CYP3A4 inhibition	-	0.8871	88.71%
CYP2C9 inhibition	-	0.8872	88.72%
CYP2C19 inhibition	-	0.8124	81.24%
CYP2D6 inhibition	-	0.9427	94.27%
CYP1A2 inhibition	-	0.6101	61.01%
CYP2C8 inhibition	+	0.5414	54.14%
CYP inhibitory promiscuity	-	0.7988	79.88%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6630	66.30%
Eye corrosion	-	0.7979	79.79%
Eye irritation	+	0.9929	99.29%
Skin irritation	+	0.6325	63.25%
Skin corrosion	-	0.8028	80.28%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7301	73.01%
Micronuclear	-	0.9141	91.41%
Hepatotoxicity	-	0.6533	65.33%
skin sensitisation	+	0.7637	76.37%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.7268	72.68%
Acute Oral Toxicity (c)	III	0.7392	73.92%
Estrogen receptor binding	-	0.8651	86.51%
Androgen receptor binding	-	0.6302	63.02%
Thyroid receptor binding	-	0.8047	80.47%
Glucocorticoid receptor binding	-	0.7115	71.15%
Aromatase binding	-	0.7770	77.70%
PPAR gamma	-	0.5755	57.55%
Honey bee toxicity	-	0.9722	97.22%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.8768	87.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.88%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.94%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.24%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.21%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	88.48%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.95%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.89%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.02%	95.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.61%	91.71%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.89%	96.25%
CHEMBL2535	P11166	Glucose transporter	80.31%	98.75%

Plants that contains it

• Taxus baccata

Cross-Links

• PubChem: 10351871
• LOTUS: LTS0266900
• wikiData: Q82254221