2-Butyl-5-Propylresorcinol

Details

• Internal ID: f5b69a8c-0d5d-4759-b29c-5b9e1bd71dc7
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropanes
• IUPAC Name: 2-butyl-5-propylbenzene-1,3-diol
• InChI: InChI=1S/C13H20O2/c1-3-5-7-11-12(14)8-10(6-4-2)9-13(11)15/h8-9,14-15H,3-7H2,1-2H3
• InChI Key: AIEOKRDVEYLFHJ-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₂
• Molecular Weight: 208.30 g/mol
• Exact Mass: 208.146329876 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.39
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• 2-butyl-5-propylbenzene-1,3-diol
• RefChem:86041
• 2-butyl-5-propyl-resorcinol
• CHEMBL500715
• SCHEMBL9745513
• CHEBI:202572

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9889	98.89%
Caco-2	+	0.9169	91.69%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7859	78.59%
OATP2B1 inhibitior	-	0.8496	84.96%
OATP1B1 inhibitior	+	0.8315	83.15%
OATP1B3 inhibitior	+	0.9611	96.11%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6773	67.73%
P-glycoprotein inhibitior	-	0.9286	92.86%
P-glycoprotein substrate	-	0.8607	86.07%
CYP3A4 substrate	-	0.6509	65.09%
CYP2C9 substrate	-	0.7842	78.42%
CYP2D6 substrate	+	0.4159	41.59%
CYP3A4 inhibition	-	0.5085	50.85%
CYP2C9 inhibition	+	0.5596	55.96%
CYP2C19 inhibition	+	0.5824	58.24%
CYP2D6 inhibition	-	0.6768	67.68%
CYP1A2 inhibition	+	0.8411	84.11%
CYP2C8 inhibition	-	0.6842	68.42%
CYP inhibitory promiscuity	+	0.7043	70.43%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7211	72.11%
Carcinogenicity (trinary)	Non-required	0.7170	71.70%
Eye corrosion	+	0.6688	66.88%
Eye irritation	+	0.8795	87.95%
Skin irritation	+	0.5861	58.61%
Skin corrosion	+	0.9082	90.82%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3966	39.66%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	+	0.8821	88.21%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.7433	74.33%
Acute Oral Toxicity (c)	II	0.6704	67.04%
Estrogen receptor binding	+	0.6129	61.29%
Androgen receptor binding	+	0.6712	67.12%
Thyroid receptor binding	-	0.6434	64.34%
Glucocorticoid receptor binding	-	0.5686	56.86%
Aromatase binding	-	0.8122	81.22%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9938	99.38%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.9566	95.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.90%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.67%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.78%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	88.91%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.70%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.03%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.09%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.61%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.33%	96.09%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	83.57%	92.68%

Plants that contains it

• Asarum heterotropoides
• Centaurea aspera
• Crotalaria novae-hollandiae
• Hyptis brevipes
• Pteris fauriei

Cross-Links

• PubChem: 11528577
• NPASS: NPC218879
• LOTUS: LTS0048186
• wikiData: Q77372199