1,5-Diphenylpentane-1,3-diol

Details

• Internal ID: b97498a5-5e54-437c-9837-026d72a5df99
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 1,5-diphenylpentane-1,3-diol
• SMILES (Canonical): C1=CC=C(C=C1)CCC(CC(C2=CC=CC=C2)O)O
• SMILES (Isomeric): C1=CC=C(C=C1)CCC(CC(C2=CC=CC=C2)O)O
• InChI: InChI=1S/C17H20O2/c18-16(12-11-14-7-3-1-4-8-14)13-17(19)15-9-5-2-6-10-15/h1-10,16-19H,11-13H2
• InChI Key: XOCHIQZDEBSMIX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₂
• Molecular Weight: 256.34 g/mol
• Exact Mass: 256.146329876 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.10
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9374	93.74%
Caco-2	+	0.8063	80.63%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7041	70.41%
OATP2B1 inhibitior	-	0.8631	86.31%
OATP1B1 inhibitior	+	0.9486	94.86%
OATP1B3 inhibitior	+	0.9367	93.67%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8971	89.71%
P-glycoprotein inhibitior	-	0.9215	92.15%
P-glycoprotein substrate	-	0.7183	71.83%
CYP3A4 substrate	-	0.6651	66.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4731	47.31%
CYP3A4 inhibition	-	0.7416	74.16%
CYP2C9 inhibition	-	0.6472	64.72%
CYP2C19 inhibition	-	0.5640	56.40%
CYP2D6 inhibition	-	0.7908	79.08%
CYP1A2 inhibition	+	0.6642	66.42%
CYP2C8 inhibition	-	0.9412	94.12%
CYP inhibitory promiscuity	+	0.5495	54.95%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7611	76.11%
Carcinogenicity (trinary)	Non-required	0.5801	58.01%
Eye corrosion	-	0.9630	96.30%
Eye irritation	+	0.7696	76.96%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.7650	76.50%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3651	36.51%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.6158	61.58%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	-	0.6283	62.83%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8736	87.36%
Acute Oral Toxicity (c)	III	0.5645	56.45%
Estrogen receptor binding	+	0.6688	66.88%
Androgen receptor binding	-	0.5489	54.89%
Thyroid receptor binding	-	0.6481	64.81%
Glucocorticoid receptor binding	-	0.7980	79.80%
Aromatase binding	-	0.6974	69.74%
PPAR gamma	-	0.4870	48.70%
Honey bee toxicity	-	0.7367	73.67%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.6681	66.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.38%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	96.24%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	94.32%	90.17%
CHEMBL3902	P09211	Glutathione S-transferase Pi	93.96%	93.81%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.17%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.89%	91.11%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.39%	94.08%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	88.96%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.97%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	81.65%	94.73%

Plants that contains it

• Wikstroemia sikokiana

Cross-Links

• PubChem: 59386526
• LOTUS: LTS0040713
• wikiData: Q105337695