2-(2-Hydroxypropan-2-yl)-5,8-dimethyl-2,5-dihydro-1-benzoxepin-7-ol

Details

• Internal ID: 4fa54d80-a457-4c4b-8c93-e66a052450e4
• Taxonomy: Organoheterocyclic compounds > Benzoxepines
• IUPAC Name: 2-(2-hydroxypropan-2-yl)-5,8-dimethyl-2,5-dihydro-1-benzoxepin-7-ol
• SMILES (Canonical): CC1C=CC(OC2=C1C=C(C(=C2)C)O)C(C)(C)O
• SMILES (Isomeric): CC1C=CC(OC2=C1C=C(C(=C2)C)O)C(C)(C)O
• InChI: InChI=1S/C15H20O3/c1-9-5-6-14(15(3,4)17)18-13-7-10(2)12(16)8-11(9)13/h5-9,14,16-17H,1-4H3
• InChI Key: WYQLDPBFXNVPJE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 3
• 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	+	0.9929	99.29%
Caco-2	+	0.7352	73.52%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6589	65.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9233	92.33%
OATP1B3 inhibitior	+	0.9657	96.57%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8997	89.97%
P-glycoprotein inhibitior	-	0.9245	92.45%
P-glycoprotein substrate	-	0.8374	83.74%
CYP3A4 substrate	-	0.5261	52.61%
CYP2C9 substrate	-	0.5954	59.54%
CYP2D6 substrate	-	0.6777	67.77%
CYP3A4 inhibition	-	0.8216	82.16%
CYP2C9 inhibition	-	0.7227	72.27%
CYP2C19 inhibition	-	0.6884	68.84%
CYP2D6 inhibition	-	0.8440	84.40%
CYP1A2 inhibition	+	0.6616	66.16%
CYP2C8 inhibition	-	0.7112	71.12%
CYP inhibitory promiscuity	+	0.5742	57.42%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9308	93.08%
Carcinogenicity (trinary)	Non-required	0.5416	54.16%
Eye corrosion	-	0.9284	92.84%
Eye irritation	-	0.7804	78.04%
Skin irritation	+	0.5670	56.70%
Skin corrosion	-	0.5805	58.05%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5834	58.34%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	+	0.5212	52.12%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7882	78.82%
Acute Oral Toxicity (c)	III	0.7588	75.88%
Estrogen receptor binding	-	0.5543	55.43%
Androgen receptor binding	-	0.7087	70.87%
Thyroid receptor binding	+	0.7575	75.75%
Glucocorticoid receptor binding	-	0.7216	72.16%
Aromatase binding	-	0.6280	62.80%
PPAR gamma	+	0.6287	62.87%
Honey bee toxicity	-	0.8713	87.13%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9377	93.77%

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	95.33%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	91.78%	94.73%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	89.85%	90.93%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.55%	93.65%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.77%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.33%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.29%	89.00%
CHEMBL2581	P07339	Cathepsin D	84.26%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.89%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.30%	93.40%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.25%	99.15%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.41%	100.00%

Plants that contains it

• Helianthus annuus

Cross-Links

• PubChem: 74218981
• LOTUS: LTS0156976
• wikiData: Q104403108