Pyrene-d10

Details

• Internal ID: 4b21579e-9044-4a1e-b795-b4a5a58da668
• Taxonomy: Benzenoids > Pyrenes
• IUPAC Name: 1,2,3,4,5,6,7,8,9,10-decadeuteriopyrene
• SMILES (Canonical): C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2
• SMILES (Isomeric): [2H]C1=C(C2=C3C(=C1[2H])C(=C(C4=C(C(=C(C(=C43)C(=C2[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H]
• InChI: InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D
• InChI Key: BBEAQIROQSPTKN-LHNTUAQVSA-N
• Popularity: 173 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₀
• Molecular Weight: 212.31 g/mol
• Exact Mass: 212.141017778 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.58
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 1718-52-1
• Pyrene D10
• 1,2,3,4,5,6,7,8,9,10-decadeuteriopyrene
• Pyrene-1,2,3,4,5,6,7,8,9,10-d10
• Pyrene D10 100 microg/mL in Acetone
• Pyrene D10 500 microg/mL in Acetone
• Pyrene D10 10 microg/mL in Cyclohexane
• Pyrene D10 100 microg/mL in Acetonitrile
• Perdeuteriopyrene
• (?H??)pyrene
• (2H10)Pyrene
• Pyrene-d10, 98 atom % D
• Pyrene-d10, analytical standard
• DTXSID90938045
• BAA71852
• C16D10
• C16-D10
• CS-T-60910
• HY-150627S
• CS-0534900
• D98353
• J-010765

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.6162	61.62%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Lysosomes	0.6415	64.15%
OATP2B1 inhibitior	-	0.8612	86.12%
OATP1B1 inhibitior	+	0.9623	96.23%
OATP1B3 inhibitior	+	0.9626	96.26%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7211	72.11%
P-glycoprotein inhibitior	-	0.8903	89.03%
P-glycoprotein substrate	-	0.9871	98.71%
CYP3A4 substrate	-	0.8154	81.54%
CYP2C9 substrate	-	0.8036	80.36%
CYP2D6 substrate	+	0.3525	35.25%
CYP3A4 inhibition	-	0.9254	92.54%
CYP2C9 inhibition	-	0.5254	52.54%
CYP2C19 inhibition	+	0.5121	51.21%
CYP2D6 inhibition	-	0.8762	87.62%
CYP1A2 inhibition	+	0.8109	81.09%
CYP2C8 inhibition	-	0.9847	98.47%
CYP inhibitory promiscuity	+	0.7189	71.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5900	59.00%
Carcinogenicity (trinary)	Non-required	0.4291	42.91%
Eye corrosion	-	0.7509	75.09%
Eye irritation	+	0.6565	65.65%
Skin irritation	+	0.9550	95.50%
Skin corrosion	-	0.9280	92.80%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5606	56.06%
Micronuclear	-	0.7030	70.30%
Hepatotoxicity	+	0.7552	75.52%
skin sensitisation	+	0.9238	92.38%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.8556	85.56%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.7296	72.96%
Acute Oral Toxicity (c)	III	0.6650	66.50%
Estrogen receptor binding	+	0.5674	56.74%
Androgen receptor binding	-	0.8662	86.62%
Thyroid receptor binding	-	0.6026	60.26%
Glucocorticoid receptor binding	-	0.5804	58.04%
Aromatase binding	-	0.7279	72.79%
PPAR gamma	-	0.6315	63.15%
Honey bee toxicity	-	0.7730	77.30%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	+	0.9904	99.04%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4878	Q16678	Cytochrome P450 1B1	2 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3959	P16083	Quinone reductase 2	89.86%	89.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.65%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.35%	91.11%

Plants that contains it

• Trichosanthes kirilowii

Cross-Links

• PubChem: 6912026
• NPASS: NPC230406