4,7-Dimethyl-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-ol

Details

• Internal ID: 08ca45f0-d376-4be8-a88d-c3b214513fe1
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 4,7-dimethyl-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran-6-ol
• InChI: InChI=1S/C10H16O2/c1-6-4-12-5-9-7(2)10(11)3-8(6)9/h6,8,10-11H,3-5H2,1-2H3
• InChI Key: ARNWFAZETRLOCG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.115029749 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 1.35
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.7067	70.67%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.5625	56.25%
OATP2B1 inhibitior	-	0.8447	84.47%
OATP1B1 inhibitior	+	0.9474	94.74%
OATP1B3 inhibitior	+	0.9731	97.31%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9515	95.15%
P-glycoprotein inhibitior	-	0.9736	97.36%
P-glycoprotein substrate	-	0.8565	85.65%
CYP3A4 substrate	-	0.5602	56.02%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.6907	69.07%
CYP3A4 inhibition	-	0.7468	74.68%
CYP2C9 inhibition	-	0.9086	90.86%
CYP2C19 inhibition	-	0.7562	75.62%
CYP2D6 inhibition	-	0.8993	89.93%
CYP1A2 inhibition	-	0.6726	67.26%
CYP2C8 inhibition	-	0.8853	88.53%
CYP inhibitory promiscuity	-	0.9451	94.51%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9117	91.17%
Carcinogenicity (trinary)	Non-required	0.5735	57.35%
Eye corrosion	-	0.9661	96.61%
Eye irritation	+	0.8405	84.05%
Skin irritation	-	0.6324	63.24%
Skin corrosion	-	0.9371	93.71%
Ames mutagenesis	+	0.5946	59.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.6579	65.79%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.6575	65.75%
skin sensitisation	-	0.6354	63.54%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7035	70.35%
Acute Oral Toxicity (c)	III	0.6145	61.45%
Estrogen receptor binding	-	0.8901	89.01%
Androgen receptor binding	-	0.5592	55.92%
Thyroid receptor binding	-	0.8357	83.57%
Glucocorticoid receptor binding	-	0.8915	89.15%
Aromatase binding	-	0.8812	88.12%
PPAR gamma	-	0.8490	84.90%
Honey bee toxicity	-	0.8632	86.32%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.7900	79.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	88.72%	97.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	87.32%	86.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.84%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.46%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.27%	92.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.34%	96.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.10%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.46%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.95%	100.00%

Plants that contains it

• Actinidia polygama

Cross-Links

• PubChem: 5317459
• NPASS: NPC214017