3-Propylcatechol

Details

• Internal ID: 57cde091-10d1-4c8b-9a19-03b0c8d95e32
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropanes
• IUPAC Name: 3-propylbenzene-1,2-diol
• InChI: InChI=1S/C9H12O2/c1-2-4-7-5-3-6-8(10)9(7)11/h3,5-6,10-11H,2,4H2,1H3
• InChI Key: GOZVFLWHGAXTPA-UHFFFAOYSA-N
• Popularity: 21 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: 2.60
• Atomic LogP (AlogP): 2.05
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 2896-63-1
• 3-Propylcatechol
• 1,2-Benzenediol, 3-propyl-
• 3-propylpyrocatechol
• G1595578WG
• UNII-G1595578WG
• 3-n-propylcatechol
• 3-propyl-1,2-benzenediol
• SCHEMBL68921
• 3-propyl-1,2-dihydroxy benzene
• DTXSID00183165
• CHEBI:147332
• CAA89663
• MFCD00873219
• AKOS002760969
• AS-77174
• CS-0152426
• D82476
• EN300-1599523
• A876571
• Q27278557

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9840	98.40%
Caco-2	+	0.7539	75.39%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8561	85.61%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.9204	92.04%
OATP1B3 inhibitior	+	0.9539	95.39%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9524	95.24%
P-glycoprotein inhibitior	-	0.9868	98.68%
P-glycoprotein substrate	-	0.8162	81.62%
CYP3A4 substrate	-	0.6919	69.19%
CYP2C9 substrate	-	0.7887	78.87%
CYP2D6 substrate	+	0.3709	37.09%
CYP3A4 inhibition	-	0.8849	88.49%
CYP2C9 inhibition	-	0.5247	52.47%
CYP2C19 inhibition	-	0.5561	55.61%
CYP2D6 inhibition	-	0.8283	82.83%
CYP1A2 inhibition	+	0.6257	62.57%
CYP2C8 inhibition	-	0.7212	72.12%
CYP inhibitory promiscuity	-	0.6124	61.24%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6700	67.00%
Carcinogenicity (trinary)	Non-required	0.5133	51.33%
Eye corrosion	+	0.7570	75.70%
Eye irritation	+	0.9577	95.77%
Skin irritation	+	0.6418	64.18%
Skin corrosion	+	0.8367	83.67%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6666	66.66%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	+	0.9153	91.53%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.7857	78.57%
Acute Oral Toxicity (c)	III	0.7367	73.67%
Estrogen receptor binding	-	0.8400	84.00%
Androgen receptor binding	-	0.6616	66.16%
Thyroid receptor binding	-	0.8354	83.54%
Glucocorticoid receptor binding	-	0.7388	73.88%
Aromatase binding	-	0.9374	93.74%
PPAR gamma	-	0.8056	80.56%
Honey bee toxicity	-	0.9906	99.06%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9070	90.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.20%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.61%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.18%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	88.90%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.70%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.07%	95.56%

Plants that contains it

• Croton nepetifolius

Cross-Links

• PubChem: 3014143
• LOTUS: LTS0104472
• wikiData: Q27278557