L-Factor

Details

• Internal ID: 9da2fcc6-2217-41b1-aeff-c0d19e907ce9
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (5S)-5-[(1S)-1-hydroxyhexyl]oxolan-2-one
• SMILES (Canonical): CCCCCC(C1CCC(=O)O1)O
• SMILES (Isomeric): CCCCC[C@@H]([C@@H]1CCC(=O)O1)O
• InChI: InChI=1S/C10H18O3/c1-2-3-4-5-8(11)9-6-7-10(12)13-9/h8-9,11H,2-7H2,1H3/t8-,9-/m0/s1
• InChI Key: WPWMAIDTZPLUGB-IUCAKERBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₃
• Molecular Weight: 186.25 g/mol
• Exact Mass: 186.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.63
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• SCHEMBL18193440

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9887	98.87%
Caco-2	+	0.6434	64.34%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6912	69.12%
OATP2B1 inhibitior	-	0.8479	84.79%
OATP1B1 inhibitior	+	0.9290	92.90%
OATP1B3 inhibitior	+	0.9055	90.55%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8783	87.83%
P-glycoprotein inhibitior	-	0.9610	96.10%
P-glycoprotein substrate	-	0.8507	85.07%
CYP3A4 substrate	-	0.5553	55.53%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	-	0.8410	84.10%
CYP3A4 inhibition	-	0.8858	88.58%
CYP2C9 inhibition	-	0.8551	85.51%
CYP2C19 inhibition	-	0.7020	70.20%
CYP2D6 inhibition	-	0.9517	95.17%
CYP1A2 inhibition	-	0.7422	74.22%
CYP2C8 inhibition	-	0.9656	96.56%
CYP inhibitory promiscuity	-	0.9447	94.47%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6708	67.08%
Eye corrosion	-	0.8787	87.87%
Eye irritation	+	0.7442	74.42%
Skin irritation	+	0.6917	69.17%
Skin corrosion	-	0.6333	63.33%
Ames mutagenesis	-	0.8237	82.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.7455	74.55%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5699	56.99%
skin sensitisation	-	0.7341	73.41%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.6459	64.59%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.4828	48.28%
Acute Oral Toxicity (c)	III	0.5153	51.53%
Estrogen receptor binding	-	0.8431	84.31%
Androgen receptor binding	-	0.7772	77.72%
Thyroid receptor binding	-	0.8327	83.27%
Glucocorticoid receptor binding	-	0.6339	63.39%
Aromatase binding	-	0.8862	88.62%
PPAR gamma	-	0.6432	64.32%
Honey bee toxicity	-	0.9838	98.38%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5276	52.76%
Fish aquatic toxicity	+	0.8104	81.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.82%	97.25%
CHEMBL2581	P07339	Cathepsin D	96.76%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.23%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.47%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.80%	97.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.63%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.37%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.53%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.79%	95.56%
CHEMBL4588	P22894	Matrix metalloproteinase 8	82.32%	94.66%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.23%	90.71%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.53%	92.88%

Plants that contains it

• Aglaia spectabilis
• Clibadium pentaneuron
• Coespeletia thyrsiformis f. marcanoi
• Croton bonplandianus
• Croton californicus
• Culcitium canescens
• Cymbopogon nardus
• Dendrobium rotundatum
• Malva verticillata
• Nolina erumpens
• Petasites paradoxus
• Philotheca fitzgeraldii
• Piptolepis leptospermoides
• Ratibida latipalearis
• Toxicodendron succedaneum
• Weddellina squamulosa

Cross-Links

• PubChem: 10511762
• NPASS: NPC169499