Aerugine

Details

• Internal ID: da479771-8f74-4748-91e0-70962bc95dea
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
• IUPAC Name: 2-[(4R)-4-(hydroxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]phenol
• SMILES (Canonical): C1C(N=C(S1)C2=CC=CC=C2O)CO
• SMILES (Isomeric): C1[C@H](N=C(S1)C2=CC=CC=C2O)CO
• InChI: InChI=1S/C10H11NO2S/c12-5-7-6-14-10(11-7)8-3-1-2-4-9(8)13/h1-4,7,12-13H,5-6H2/t7-/m1/s1
• InChI Key: CQCVSXXDUMTFCR-SSDOTTSWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₁NO₂S
• Molecular Weight: 209.27 g/mol
• Exact Mass: 209.05104977 g/mol
• Topological Polar Surface Area (TPSA): 78.10 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.25
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 2-[(4R)-4-(hydroxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]phenol
• 2-((4R)-4-(hydroxymethyl)-4,5-dihydro-1,3-thiazol-2-yl)phenol
• RefChem:109880
• CHEMBL1651090
• SCHEMBL12468918
• SCHEMBL29926829
• CHEBI:70579
• CQCVSXXDUMTFCR-SSDOTTSWSA-N
• BDBM50335598
• Q27138911
• (R)-2-(4-(hydroxymethyl)-4,5-dihydrothiazol-2-yl)phenol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	+	0.6873	68.73%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8388	83.88%
OATP2B1 inhibitior	-	0.8621	86.21%
OATP1B1 inhibitior	+	0.9292	92.92%
OATP1B3 inhibitior	+	0.9375	93.75%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8939	89.39%
P-glycoprotein inhibitior	-	0.9890	98.90%
P-glycoprotein substrate	-	0.9098	90.98%
CYP3A4 substrate	-	0.6053	60.53%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	-	0.8283	82.83%
CYP3A4 inhibition	-	0.7532	75.32%
CYP2C9 inhibition	-	0.5648	56.48%
CYP2C19 inhibition	-	0.5359	53.59%
CYP2D6 inhibition	-	0.7994	79.94%
CYP1A2 inhibition	+	0.7748	77.48%
CYP2C8 inhibition	-	0.8049	80.49%
CYP inhibitory promiscuity	+	0.7435	74.35%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6704	67.04%
Eye corrosion	-	0.9775	97.75%
Eye irritation	+	0.8029	80.29%
Skin irritation	-	0.7280	72.80%
Skin corrosion	-	0.8863	88.63%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7481	74.81%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.5804	58.04%
skin sensitisation	-	0.7074	70.74%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.5879	58.79%
Acute Oral Toxicity (c)	III	0.5872	58.72%
Estrogen receptor binding	-	0.7076	70.76%
Androgen receptor binding	-	0.5968	59.68%
Thyroid receptor binding	-	0.5658	56.58%
Glucocorticoid receptor binding	-	0.5952	59.52%
Aromatase binding	-	0.8113	81.13%
PPAR gamma	+	0.8738	87.38%
Honey bee toxicity	-	0.9516	95.16%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.7066	70.66%

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	93.53%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	92.97%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.78%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.86%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.59%	90.24%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.84%	99.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.93%	94.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.58%	99.15%
CHEMBL2581	P07339	Cathepsin D	80.14%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 136030596
• LOTUS: LTS0086971
• wikiData: Q27138911