(3R,4R,4aR,6S,7S)-3,6-dibromo-7-chloro-1,4,4a,7-tetramethyl-3,4,5,6,8,9-hexahydro-2H-benzo[7]annulen-2-ol

Details

• Internal ID: 9b58cfff-8bbf-4002-a777-37c4eae71370
• Taxonomy: Organohalogen compounds > Halohydrins > Bromohydrins
• IUPAC Name: (3R,4R,4aR,6S,7S)-3,6-dibromo-7-chloro-1,4,4a,7-tetramethyl-3,4,5,6,8,9-hexahydro-2H-benzo[7]annulen-2-ol
• InChI: InChI=1S/C15H23Br2ClO/c1-8-10-5-6-15(4,18)11(16)7-14(10,3)9(2)12(17)13(8)19/h9,11-13,19H,5-7H2,1-4H3/t9-,11-,12+,13?,14+,15-/m0/s1
• InChI Key: YLAQAFYQJBFDON-BOXZDSKASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₃Br₂ClO
• Molecular Weight: 414.60 g/mol
• Exact Mass: 413.97837 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 5.03
• H-Bond Acceptor: 1
• 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	+	0.9945	99.45%
Caco-2	+	0.5371	53.71%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.6332	63.32%
OATP2B1 inhibitior	-	0.8502	85.02%
OATP1B1 inhibitior	+	0.9126	91.26%
OATP1B3 inhibitior	+	0.9430	94.30%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7305	73.05%
P-glycoprotein inhibitior	-	0.8341	83.41%
P-glycoprotein substrate	-	0.8829	88.29%
CYP3A4 substrate	+	0.5941	59.41%
CYP2C9 substrate	-	0.6077	60.77%
CYP2D6 substrate	-	0.7440	74.40%
CYP3A4 inhibition	-	0.7313	73.13%
CYP2C9 inhibition	-	0.6097	60.97%
CYP2C19 inhibition	-	0.7214	72.14%
CYP2D6 inhibition	-	0.8771	87.71%
CYP1A2 inhibition	-	0.6377	63.77%
CYP2C8 inhibition	-	0.9006	90.06%
CYP inhibitory promiscuity	-	0.7705	77.05%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8075	80.75%
Carcinogenicity (trinary)	Non-required	0.5459	54.59%
Eye corrosion	-	0.9668	96.68%
Eye irritation	-	0.9341	93.41%
Skin irritation	+	0.5285	52.85%
Skin corrosion	-	0.9135	91.35%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5868	58.68%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.5397	53.97%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5161	51.61%
Acute Oral Toxicity (c)	III	0.7113	71.13%
Estrogen receptor binding	-	0.4820	48.20%
Androgen receptor binding	-	0.5948	59.48%
Thyroid receptor binding	+	0.6449	64.49%
Glucocorticoid receptor binding	-	0.4830	48.30%
Aromatase binding	+	0.6314	63.14%
PPAR gamma	-	0.6923	69.23%
Honey bee toxicity	-	0.8051	80.51%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9969	99.69%

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	93.14%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.12%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.16%	95.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.88%	96.61%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.00%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.39%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.34%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.88%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	81.74%	90.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.12%	98.75%
CHEMBL1859	O95180	Voltage-gated T-type calcium channel alpha-1H subunit	80.72%	98.57%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163187135
• LOTUS: LTS0000292
• wikiData: Q105202875