Npc242765

Details

• Internal ID: a140821f-f1f9-4c6b-82fe-adf356a96683
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons
• IUPAC Name: 6,7-dimethyl-1,2,3,5,8,8a-hexahydronaphthalene
• InChI: InChI=1S/C12H18/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h5,12H,3-4,6-8H2,1-2H3
• InChI Key: JYPYONFSJRKPQY-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈
• Molecular Weight: 162.27 g/mol
• Exact Mass: 162.140850574 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.84
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• Npc242765
• 6,7-Dimethyl-1,2,3,5,8,8a-hexahydronaphthalene
• SCHEMBL28571476
• JYPYONFSJRKPQY-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.8965	89.65%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Lysosomes	0.6787	67.87%
OATP2B1 inhibitior	-	0.8359	83.59%
OATP1B1 inhibitior	+	0.9539	95.39%
OATP1B3 inhibitior	+	0.9347	93.47%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8992	89.92%
P-glycoprotein inhibitior	-	0.9769	97.69%
P-glycoprotein substrate	-	0.9142	91.42%
CYP3A4 substrate	-	0.6263	62.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7217	72.17%
CYP3A4 inhibition	-	0.8873	88.73%
CYP2C9 inhibition	-	0.8265	82.65%
CYP2C19 inhibition	-	0.7420	74.20%
CYP2D6 inhibition	-	0.9148	91.48%
CYP1A2 inhibition	-	0.6202	62.02%
CYP2C8 inhibition	-	0.9224	92.24%
CYP inhibitory promiscuity	+	0.5455	54.55%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.4368	43.68%
Eye corrosion	-	0.8728	87.28%
Eye irritation	+	0.8070	80.70%
Skin irritation	-	0.6228	62.28%
Skin corrosion	-	0.9244	92.44%
Ames mutagenesis	-	0.7728	77.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.6642	66.42%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	+	0.8922	89.22%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6915	69.15%
Acute Oral Toxicity (c)	III	0.5871	58.71%
Estrogen receptor binding	-	0.9659	96.59%
Androgen receptor binding	-	0.7774	77.74%
Thyroid receptor binding	-	0.8484	84.84%
Glucocorticoid receptor binding	-	0.8946	89.46%
Aromatase binding	-	0.8431	84.31%
PPAR gamma	-	0.9066	90.66%
Honey bee toxicity	-	0.9384	93.84%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	87.43%	97.09%
CHEMBL2581	P07339	Cathepsin D	86.87%	98.95%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	85.50%	86.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.78%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.29%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.64%	93.56%
CHEMBL5255	O00206	Toll-like receptor 4	80.38%	92.50%
CHEMBL4208	P20618	Proteasome component C5	80.22%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.13%	95.56%

Plants that contains it

• Leibnitzia anandria

Cross-Links

• PubChem: 570683
• NPASS: NPC242765