Nitrosporeunol D

Details

• Internal ID: d823b573-ae61-4e44-922c-891fc29f442f
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyl alcohols
• IUPAC Name: 5-[2-(hydroxymethyl)phenyl]pentanoic acid
• InChI: InChI=1S/C12H16O3/c13-9-11-7-2-1-5-10(11)6-3-4-8-12(14)15/h1-2,5,7,13H,3-4,6,8-9H2,(H,14,15)
• InChI Key: LCSOUBBWDOVFFI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₃
• Molecular Weight: 208.25 g/mol
• Exact Mass: 208.109944368 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.98
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• 5-[2-(hydroxymethyl)phenyl]pentanoic acid
• 5-(2-(Hydroxymethyl)phenyl)pentanoate
• 5-[2-(Hydroxymethyl)phenyl]pentanoate
• 5-(2-(hydroxymethyl)phenyl)pentanoic acid
• RefChem:166136
• CHEMBL3337762
• CHEBI:211792

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9779	97.79%
Caco-2	+	0.8388	83.88%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.9328	93.28%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9360	93.60%
OATP1B3 inhibitior	+	0.9506	95.06%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7953	79.53%
P-glycoprotein inhibitior	-	0.9796	97.96%
P-glycoprotein substrate	-	0.9488	94.88%
CYP3A4 substrate	-	0.6398	63.98%
CYP2C9 substrate	+	0.6092	60.92%
CYP2D6 substrate	-	0.8297	82.97%
CYP3A4 inhibition	-	0.9017	90.17%
CYP2C9 inhibition	-	0.8737	87.37%
CYP2C19 inhibition	-	0.8850	88.50%
CYP2D6 inhibition	-	0.9500	95.00%
CYP1A2 inhibition	-	0.8872	88.72%
CYP2C8 inhibition	-	0.8880	88.80%
CYP inhibitory promiscuity	-	0.9522	95.22%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.7237	72.37%
Eye corrosion	-	0.9574	95.74%
Eye irritation	+	0.9693	96.93%
Skin irritation	-	0.6571	65.71%
Skin corrosion	-	0.9697	96.97%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6696	66.96%
Micronuclear	-	0.8941	89.41%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.7623	76.23%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5792	57.92%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.7617	76.17%
Acute Oral Toxicity (c)	III	0.6061	60.61%
Estrogen receptor binding	-	0.7034	70.34%
Androgen receptor binding	-	0.7858	78.58%
Thyroid receptor binding	-	0.7623	76.23%
Glucocorticoid receptor binding	-	0.8474	84.74%
Aromatase binding	-	0.6118	61.18%
PPAR gamma	+	0.6677	66.77%
Honey bee toxicity	-	0.9792	97.92%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	+	0.9098	90.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.22%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.94%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.61%	96.09%
CHEMBL5805	Q9NR97	Toll-like receptor 8	91.24%	96.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.06%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.70%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.07%	94.62%
CHEMBL1781	P11387	DNA topoisomerase I	85.99%	97.00%
CHEMBL3401	O75469	Pregnane X receptor	84.04%	94.73%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	83.33%	92.26%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.45%	95.50%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	80.47%	98.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 118714903
• LOTUS: LTS0062694
• wikiData: Q77493669