Benzenebutanol

Details

• Internal ID: 7d78b87f-fb2c-47c6-8f99-e26b9ee3cb4d
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: 4-phenylbutan-1-ol
• InChI: InChI=1S/C10H14O/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2
• InChI Key: LDZLXQFDGRCELX-UHFFFAOYSA-N
• Popularity: 110 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O
• Molecular Weight: 150.22 g/mol
• Exact Mass: 150.104465066 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.00
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• 4-Phenylbutan-1-ol
• 3360-41-6
• Benzenebutanol
• 4-Phenylbutanol
• Phenylbutyl alcohol
• 1-Butanol, 4-phenyl-
• Q5ORZ1321G
• NSC-71383
• DTXSID3062994
• RefChem:916871
• DTXCID9038715
• 222-128-8
• 4-Phenylbutyl Alcohol
• MFCD00002971
• 4-phenyl-butan-1-ol
• 4-Phenyl-n-butanol
• 1-Butanol, 4-phenyl- (8CI)
• 4-Phenyl butanol-1
• 55053-52-6
• phenbutanol
• UNII-Q5ORZ1321G
• EINECS 222-128-8
• NSC 71383
• 1-phenyl-4-butanol
• 1-Butanol, phenyl-
• 4-phenyl butan-1-ol
• AI3-11560
• SCHEMBL2204
• SCHEMBL2205
• NCIOpen2_000492
• 4-Phenyl-1-butanol, 99%
• SCHEMBL158757
• SCHEMBL158758
• orb1705677
• SCHEMBL1252996
• SCHEMBL1449119
• SCHEMBL3591598
• SCHEMBL3606895
• SCHEMBL4420292
• SCHEMBL4849823
• SCHEMBL7364660
• CHEMBL5590376
• LDZLXQFDGRCELX-UHFFFAOYSA-
• 4-(4-Hydroxybutyl)phenyl acetate
• 4-PHENYL-1-BUTYL ALCOHOL
• NSC71383
• BBL104162
• STL557976
• AKOS005254925
• CS-W018137
• -Butanol, 4-phenyl-;Phenylbutyl alcohol
• AC-23988
• AS-17613
• SY015871
• DB-023073
• NS00022065
• P1275
• ST50824241
• A25192
• EN300-139389
• F003411
• Q27287033
• InChI=1/C10H14O/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9865	98.65%
Caco-2	+	0.9611	96.11%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5345	53.45%
OATP2B1 inhibitior	-	0.8703	87.03%
OATP1B1 inhibitior	+	0.8848	88.48%
OATP1B3 inhibitior	+	0.9485	94.85%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9383	93.83%
P-glycoprotein inhibitior	-	0.9906	99.06%
P-glycoprotein substrate	-	0.9338	93.38%
CYP3A4 substrate	-	0.7128	71.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4002	40.02%
CYP3A4 inhibition	-	0.8951	89.51%
CYP2C9 inhibition	-	0.8211	82.11%
CYP2C19 inhibition	-	0.8711	87.11%
CYP2D6 inhibition	-	0.8970	89.70%
CYP1A2 inhibition	-	0.6886	68.86%
CYP2C8 inhibition	-	0.6656	66.56%
CYP inhibitory promiscuity	-	0.8290	82.90%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6421	64.21%
Eye corrosion	+	0.6087	60.87%
Eye irritation	+	0.9951	99.51%
Skin irritation	+	0.8449	84.49%
Skin corrosion	-	0.7302	73.02%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6088	60.88%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5920	59.20%
skin sensitisation	+	0.7411	74.11%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	-	0.6195	61.95%
Acute Oral Toxicity (c)	III	0.8643	86.43%
Estrogen receptor binding	-	0.8576	85.76%
Androgen receptor binding	-	0.6859	68.59%
Thyroid receptor binding	-	0.8789	87.89%
Glucocorticoid receptor binding	-	0.8187	81.87%
Aromatase binding	-	0.7355	73.55%
PPAR gamma	-	0.7486	74.86%
Honey bee toxicity	-	0.9689	96.89%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6755	67.55%
Fish aquatic toxicity	-	0.6348	63.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.34%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.52%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.98%	96.09%
CHEMBL5805	Q9NR97	Toll-like receptor 8	89.23%	96.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.25%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.90%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.56%	95.56%
CHEMBL3902	P09211	Glutathione S-transferase Pi	83.54%	93.81%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.31%	95.50%
CHEMBL2885	P07451	Carbonic anhydrase III	80.98%	87.45%

Plants that contains it

• Lavandula stoechas

Cross-Links

• PubChem: 76889
• LOTUS: LTS0006493
• wikiData: Q27287033