(3S)-3-(2-hydroxypropan-2-yl)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-ol

Details

• Internal ID: 4e0f582f-e02e-4398-aa42-05613d717a7c
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (3S)-3-(2-hydroxypropan-2-yl)-5,8-dimethyl-1,2,3,4-tetrahydronaphthalen-2-ol
• SMILES (Canonical): CC1=C2CC(C(CC2=C(C=C1)C)O)C(C)(C)O
• SMILES (Isomeric): CC1=C2C[C@@H](C(CC2=C(C=C1)C)O)C(C)(C)O
• InChI: InChI=1S/C15H22O2/c1-9-5-6-10(2)12-8-14(16)13(7-11(9)12)15(3,4)17/h5-6,13-14,16-17H,7-8H2,1-4H3/t13-,14?/m0/s1
• InChI Key: CHZJSQCDRSPCMD-LSLKUGRBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.15
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.8435	84.35%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5647	56.47%
OATP2B1 inhibitior	-	0.8523	85.23%
OATP1B1 inhibitior	+	0.9727	97.27%
OATP1B3 inhibitior	+	0.9462	94.62%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6905	69.05%
P-glycoprotein inhibitior	-	0.9449	94.49%
P-glycoprotein substrate	-	0.8871	88.71%
CYP3A4 substrate	-	0.6312	63.12%
CYP2C9 substrate	+	0.6180	61.80%
CYP2D6 substrate	+	0.4157	41.57%
CYP3A4 inhibition	-	0.8656	86.56%
CYP2C9 inhibition	-	0.7272	72.72%
CYP2C19 inhibition	-	0.6162	61.62%
CYP2D6 inhibition	-	0.9007	90.07%
CYP1A2 inhibition	+	0.6044	60.44%
CYP2C8 inhibition	-	0.9273	92.73%
CYP inhibitory promiscuity	-	0.7443	74.43%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7711	77.11%
Carcinogenicity (trinary)	Non-required	0.5854	58.54%
Eye corrosion	-	0.9806	98.06%
Eye irritation	-	0.7981	79.81%
Skin irritation	-	0.6004	60.04%
Skin corrosion	-	0.8803	88.03%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7374	73.74%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.5635	56.35%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7594	75.94%
Acute Oral Toxicity (c)	III	0.7738	77.38%
Estrogen receptor binding	-	0.6903	69.03%
Androgen receptor binding	-	0.7592	75.92%
Thyroid receptor binding	+	0.5828	58.28%
Glucocorticoid receptor binding	-	0.5684	56.84%
Aromatase binding	-	0.8385	83.85%
PPAR gamma	+	0.6276	62.76%
Honey bee toxicity	-	0.9671	96.71%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9478	94.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.61%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.55%	91.11%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.48%	90.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.48%	95.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.01%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	83.30%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.43%	95.89%

Plants that contains it

• Emmotum nitens

Cross-Links

• PubChem: 163100891
• LOTUS: LTS0056430
• wikiData: Q104959507