(3,6-Dimethyl-2,3,3a,4-tetrahydrocyclopenta[b]furan-6a-yl)methanol

Details

• Internal ID: a422867c-c028-4c68-ae37-dd2a3198c610
• Taxonomy: Organoheterocyclic compounds > Oxolanes
• IUPAC Name: (3,6-dimethyl-2,3,3a,4-tetrahydrocyclopenta[b]furan-6a-yl)methanol
• SMILES (Canonical): CC1COC2(C1CC=C2C)CO
• SMILES (Isomeric): CC1COC2(C1CC=C2C)CO
• InChI: InChI=1S/C10H16O2/c1-7-5-12-10(6-11)8(2)3-4-9(7)10/h3,7,9,11H,4-6H2,1-2H3
• InChI Key: FRJFTZREOBRUSS-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: 0.70
• Atomic LogP (AlogP): 1.35
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9814	98.14%
Caco-2	+	0.6158	61.58%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.4820	48.20%
OATP2B1 inhibitior	-	0.8456	84.56%
OATP1B1 inhibitior	+	0.9294	92.94%
OATP1B3 inhibitior	+	0.9554	95.54%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8996	89.96%
P-glycoprotein inhibitior	-	0.9764	97.64%
P-glycoprotein substrate	-	0.8909	89.09%
CYP3A4 substrate	-	0.5538	55.38%
CYP2C9 substrate	-	0.7954	79.54%
CYP2D6 substrate	-	0.7165	71.65%
CYP3A4 inhibition	-	0.8025	80.25%
CYP2C9 inhibition	-	0.8345	83.45%
CYP2C19 inhibition	-	0.7115	71.15%
CYP2D6 inhibition	-	0.9194	91.94%
CYP1A2 inhibition	-	0.7266	72.66%
CYP2C8 inhibition	-	0.9181	91.81%
CYP inhibitory promiscuity	-	0.6925	69.25%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8517	85.17%
Carcinogenicity (trinary)	Non-required	0.4895	48.95%
Eye corrosion	-	0.9531	95.31%
Eye irritation	-	0.7335	73.35%
Skin irritation	-	0.6469	64.69%
Skin corrosion	-	0.9235	92.35%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5260	52.60%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5822	58.22%
skin sensitisation	-	0.6486	64.86%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.8093	80.93%
Acute Oral Toxicity (c)	III	0.6135	61.35%
Estrogen receptor binding	-	0.8670	86.70%
Androgen receptor binding	-	0.5454	54.54%
Thyroid receptor binding	-	0.8620	86.20%
Glucocorticoid receptor binding	-	0.9170	91.70%
Aromatase binding	-	0.8386	83.86%
PPAR gamma	-	0.8782	87.82%
Honey bee toxicity	-	0.9226	92.26%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.7975	79.75%

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	91.56%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.12%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.64%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	88.13%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.39%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	81.81%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.64%	100.00%

Plants that contains it

• Actinidia polygama

Cross-Links

• PubChem: 5319301
• NPASS: NPC204269