4-Propylphenol

Details

• Internal ID: e6385a5f-7893-40b3-a509-dceda5ac109b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropanes
• IUPAC Name: 4-propylphenol
• InChI: InChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3
• InChI Key: KLSLBUSXWBJMEC-UHFFFAOYSA-N
• Popularity: 359 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: 3.20
• Atomic LogP (AlogP): 2.34
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 645-56-7
• 4-n-Propylphenol
• p-Propylphenol
• Dihydrochavicol
• Phenol, 4-propyl-
• Phenol, p-propyl-
• 1-Hydroxy-4-n-propylbenzene
• FEMA No. 3649
• DTXSID9022100
• H27VG833JY
• NSC-65647
• DTXCID402100
• RefChem:100429
• 211-446-2
• p-n-Propylphenol
• 4-Propyl-phenol
• p-Hydroxypropylbenzene
• MFCD00002395
• NSC 65647
• Phenol, p-propyl-,
• Hydroxypropylbenzene, p-
• EINECS 211-446-2
• 4-propylphenol, potassium
• 1-(p-Hydroxyphenyl)propane
• BRN 1363429
• UNII-H27VG833JY
• p-propyl-phenol
• p-Propyl-pheno
• 4-Propylphenol3PO
• p-hydroxyphenylpropane
• 4-Propylphenol, 99%
• PROPYLPHENOL, P-
• 1-Hydroxy-4-propylbenzene
• 1-(4-Hydroxyphenyl)propane
• SCHEMBL52058
• BIDD:ER0185
• CHEMBL35297
• SCHEMBL347852
• SCHEMBL503866
• orb3023794
• orb3025986
• SCHEMBL1682354
• SCHEMBL3362372
• SCHEMBL3592716
• SCHEMBL6572306
• SCHEMBL7801924
• SCHEMBL9177100
• CHEBI:34434
• FEMA 3649
• 4-Propylphenol, >=97%, FG
• NSC65647
• Tox21_302642
• SBB055506
• TN9204
• AKOS009159302
• MSK9322-1000M
• CS-W018327
• EBC-152194
• FP61840
• NCGC00256748-01
• CAS-645-56-7
• SY036793
• TS-01760
• NS00022621
• P0698
• ST51044277
• EN300-64291
• F16572
• 4-Propylphenol Solution in Methanol, 1000ug/mL
• F068339
• Q27116062
• Z384970614

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.9739	97.39%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6787	67.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8294	82.94%
OATP1B3 inhibitior	+	0.9620	96.20%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9298	92.98%
P-glycoprotein inhibitior	-	0.9909	99.09%
P-glycoprotein substrate	-	0.7998	79.98%
CYP3A4 substrate	-	0.7288	72.88%
CYP2C9 substrate	-	0.7842	78.42%
CYP2D6 substrate	+	0.4159	41.59%
CYP3A4 inhibition	-	0.9187	91.87%
CYP2C9 inhibition	-	0.8719	87.19%
CYP2C19 inhibition	-	0.6714	67.14%
CYP2D6 inhibition	-	0.9312	93.12%
CYP1A2 inhibition	+	0.6872	68.72%
CYP2C8 inhibition	+	0.5919	59.19%
CYP inhibitory promiscuity	-	0.7456	74.56%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6522	65.22%
Carcinogenicity (trinary)	Non-required	0.5805	58.05%
Eye corrosion	+	0.9914	99.14%
Eye irritation	+	0.9871	98.71%
Skin irritation	+	0.7608	76.08%
Skin corrosion	+	0.9261	92.61%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7490	74.90%
Micronuclear	-	0.9141	91.41%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.9411	94.11%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5736	57.36%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	-	0.6245	62.45%
Acute Oral Toxicity (c)	III	0.8082	80.82%
Estrogen receptor binding	-	0.8308	83.08%
Androgen receptor binding	-	0.4932	49.32%
Thyroid receptor binding	-	0.7552	75.52%
Glucocorticoid receptor binding	-	0.8842	88.42%
Aromatase binding	-	0.7943	79.43%
PPAR gamma	-	0.7374	73.74%
Honey bee toxicity	-	0.9730	97.30%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.7905	79.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.54%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.80%	96.09%
CHEMBL242	Q92731	Estrogen receptor beta	90.88%	98.35%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.40%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.15%	86.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.18%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.31%	96.95%

Plants that contains it

• Gossypium hirsutum

Cross-Links

• PubChem: 12580
• LOTUS: LTS0143246
• wikiData: Q27116062