5-Bromo-2-(2-chloro-1-hydroxyethyl)-4,4-dimethylcyclohex-2-en-1-ol

Details

• Internal ID: dd404ae3-eeca-40ff-99ab-b845dd90785e
• Taxonomy: Organohalogen compounds > Halohydrins > Chlorohydrins
• IUPAC Name: 5-bromo-2-(2-chloro-1-hydroxyethyl)-4,4-dimethylcyclohex-2-en-1-ol
• SMILES (Canonical): CC1(C=C(C(CC1Br)O)C(CCl)O)C
• SMILES (Isomeric): CC1(C=C(C(CC1Br)O)C(CCl)O)C
• InChI: InChI=1S/C10H16BrClO2/c1-10(2)4-6(8(14)5-12)7(13)3-9(10)11/h4,7-9,13-14H,3,5H2,1-2H3
• InChI Key: WNVHLTPVXGNQOI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆BrClO₂
• Molecular Weight: 283.59 g/mol
• Exact Mass: 282.00222 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9850	98.50%
Caco-2	+	0.4946	49.46%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6651	66.51%
OATP2B1 inhibitior	-	0.8497	84.97%
OATP1B1 inhibitior	+	0.9443	94.43%
OATP1B3 inhibitior	+	0.9495	94.95%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8338	83.38%
BSEP inhibitior	-	0.9459	94.59%
P-glycoprotein inhibitior	-	0.9469	94.69%
P-glycoprotein substrate	-	0.8663	86.63%
CYP3A4 substrate	+	0.5152	51.52%
CYP2C9 substrate	-	0.8052	80.52%
CYP2D6 substrate	-	0.7555	75.55%
CYP3A4 inhibition	-	0.8278	82.78%
CYP2C9 inhibition	-	0.5917	59.17%
CYP2C19 inhibition	-	0.5556	55.56%
CYP2D6 inhibition	-	0.8693	86.93%
CYP1A2 inhibition	-	0.8313	83.13%
CYP2C8 inhibition	-	0.9363	93.63%
CYP inhibitory promiscuity	-	0.5165	51.65%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6763	67.63%
Carcinogenicity (trinary)	Non-required	0.6024	60.24%
Eye corrosion	-	0.9616	96.16%
Eye irritation	-	0.5319	53.19%
Skin irritation	-	0.6115	61.15%
Skin corrosion	-	0.8200	82.00%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3910	39.10%
Micronuclear	-	0.7682	76.82%
Hepatotoxicity	+	0.6534	65.34%
skin sensitisation	+	0.5583	55.83%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.5958	59.58%
Acute Oral Toxicity (c)	III	0.6853	68.53%
Estrogen receptor binding	-	0.8250	82.50%
Androgen receptor binding	-	0.8083	80.83%
Thyroid receptor binding	-	0.6521	65.21%
Glucocorticoid receptor binding	-	0.6259	62.59%
Aromatase binding	-	0.8953	89.53%
PPAR gamma	-	0.7613	76.13%
Honey bee toxicity	-	0.9219	92.19%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6453	64.53%
Fish aquatic toxicity	+	0.9464	94.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.17%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	94.77%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.77%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.26%	94.45%
CHEMBL2581	P07339	Cathepsin D	88.05%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.47%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.16%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.06%	95.56%
CHEMBL4208	P20618	Proteasome component C5	81.84%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74051296
• LOTUS: LTS0035644
• wikiData: Q105309319