3-[(1S)-1-hydroxypentyl]phenol

Details

• Internal ID: c1a1ce11-c661-4417-a324-06cc5d11050e
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
• IUPAC Name: 3-[(1S)-1-hydroxypentyl]phenol
• SMILES (Canonical): CCCCC(C1=CC(=CC=C1)O)O
• SMILES (Isomeric): CCCC[C@@H](C1=CC(=CC=C1)O)O
• InChI: InChI=1S/C11H16O2/c1-2-3-7-11(13)9-5-4-6-10(12)8-9/h4-6,8,11-13H,2-3,7H2,1H3/t11-/m0/s1
• InChI Key: RUMUPMSZUNLFBX-NSHDSACASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₂
• Molecular Weight: 180.24 g/mol
• Exact Mass: 180.115029749 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.62
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.7899	78.99%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7561	75.61%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.9078	90.78%
OATP1B3 inhibitior	+	0.9354	93.54%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9745	97.45%
P-glycoprotein inhibitior	-	0.9870	98.70%
P-glycoprotein substrate	-	0.5375	53.75%
CYP3A4 substrate	-	0.6184	61.84%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	+	0.4313	43.13%
CYP3A4 inhibition	-	0.6691	66.91%
CYP2C9 inhibition	-	0.8364	83.64%
CYP2C19 inhibition	-	0.5990	59.90%
CYP2D6 inhibition	-	0.8538	85.38%
CYP1A2 inhibition	+	0.6240	62.40%
CYP2C8 inhibition	-	0.8042	80.42%
CYP inhibitory promiscuity	-	0.6470	64.70%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6711	67.11%
Carcinogenicity (trinary)	Non-required	0.6394	63.94%
Eye corrosion	-	0.6252	62.52%
Eye irritation	+	0.5813	58.13%
Skin irritation	+	0.7412	74.12%
Skin corrosion	+	0.7877	78.77%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5806	58.06%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5555	55.55%
skin sensitisation	+	0.8169	81.69%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.5372	53.72%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.7378	73.78%
Acute Oral Toxicity (c)	III	0.6739	67.39%
Estrogen receptor binding	-	0.5222	52.22%
Androgen receptor binding	-	0.8348	83.48%
Thyroid receptor binding	-	0.5873	58.73%
Glucocorticoid receptor binding	-	0.6856	68.56%
Aromatase binding	-	0.8177	81.77%
PPAR gamma	-	0.5839	58.39%
Honey bee toxicity	-	0.9792	97.92%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5232	52.32%
Fish aquatic toxicity	+	0.7613	76.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.82%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.39%	96.09%
CHEMBL1907	P15144	Aminopeptidase N	94.55%	93.31%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.90%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.08%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.91%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.51%	93.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.42%	92.08%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	85.09%	97.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.82%	95.56%
CHEMBL2535	P11166	Glucose transporter	84.39%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.93%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	83.25%	90.17%
CHEMBL242	Q92731	Estrogen receptor beta	82.84%	98.35%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	81.60%	100.00%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	81.38%	95.00%
CHEMBL3902	P09211	Glutathione S-transferase Pi	80.68%	93.81%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 92466564
• LOTUS: LTS0263332
• wikiData: Q105245696