2-[(5aR,8R,9aR)-5a-methyl-7,8,9,9a-tetrahydro-6H-3-benzoxepin-8-yl]propan-2-ol

Details

• Internal ID: 3cee3429-8471-4372-ab16-55d27af89cca
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 2-[(5aR,8R,9aR)-5a-methyl-7,8,9,9a-tetrahydro-6H-3-benzoxepin-8-yl]propan-2-ol
• InChI: InChI=1S/C14H22O2/c1-13(2,15)11-4-6-14(3)7-9-16-8-5-12(14)10-11/h5,7-9,11-12,15H,4,6,10H2,1-3H3/t11-,12+,14+/m1/s1
• InChI Key: WARXHLUDWXLGBE-DYEKYZERSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₂
• Molecular Weight: 222.32 g/mol
• Exact Mass: 222.161979940 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.24
• 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	+	0.9930	99.30%
Caco-2	+	0.8350	83.50%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Lysosomes	0.3642	36.42%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.9029	90.29%
OATP1B3 inhibitior	+	0.9295	92.95%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8328	83.28%
P-glycoprotein inhibitior	-	0.9719	97.19%
P-glycoprotein substrate	-	0.8894	88.94%
CYP3A4 substrate	+	0.5736	57.36%
CYP2C9 substrate	-	0.5799	57.99%
CYP2D6 substrate	-	0.7520	75.20%
CYP3A4 inhibition	-	0.8723	87.23%
CYP2C9 inhibition	-	0.6053	60.53%
CYP2C19 inhibition	-	0.5597	55.97%
CYP2D6 inhibition	-	0.9361	93.61%
CYP1A2 inhibition	-	0.5573	55.73%
CYP2C8 inhibition	-	0.6226	62.26%
CYP inhibitory promiscuity	-	0.8779	87.79%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6586	65.86%
Eye corrosion	-	0.9043	90.43%
Eye irritation	-	0.9365	93.65%
Skin irritation	-	0.5569	55.69%
Skin corrosion	-	0.9553	95.53%
Ames mutagenesis	-	0.6840	68.40%
Human Ether-a-go-go-Related Gene inhibition	-	0.5717	57.17%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	+	0.6929	69.29%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.5474	54.74%
Acute Oral Toxicity (c)	III	0.7910	79.10%
Estrogen receptor binding	-	0.6632	66.32%
Androgen receptor binding	-	0.8018	80.18%
Thyroid receptor binding	+	0.5139	51.39%
Glucocorticoid receptor binding	-	0.5377	53.77%
Aromatase binding	-	0.8235	82.35%
PPAR gamma	-	0.6947	69.47%
Honey bee toxicity	-	0.8674	86.74%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9528	95.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.14%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.61%	91.11%
CHEMBL1871	P10275	Androgen Receptor	89.55%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.31%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.27%	93.04%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.92%	96.09%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.86%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	84.56%	97.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.36%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.01%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.73%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.61%	97.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.34%	92.94%

Plants that contains it

• Thuja occidentalis

Cross-Links

• PubChem: 163086105
• LOTUS: LTS0204748
• wikiData: Q105300433