1,7-Dimethylnaphthalene

Details

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Internal ID 85a1fe2e-0349-4956-b91b-9f869f744be6
Taxonomy Benzenoids > Naphthalenes
IUPAC Name 1,7-dimethylnaphthalene
SMILES (Canonical) CC1=CC2=C(C=CC=C2C=C1)C
SMILES (Isomeric) CC1=CC2=C(C=CC=C2C=C1)C
InChI InChI=1S/C12H12/c1-9-6-7-11-5-3-4-10(2)12(11)8-9/h3-8H,1-2H3
InChI Key SPUWFVKLHHEKGV-UHFFFAOYSA-N
Popularity 83 references in papers

Physical and Chemical Properties

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Molecular Formula C12H12
Molecular Weight 156.22 g/mol
Exact Mass 156.093900383 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 3.46
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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575-37-1
Naphthalene, 1,7-dimethyl-
1,7-DMN
1,7-Dimethyl-Naphthalene
UNII-TRF323Y1QW
TRF323Y1QW
CHEMBL373024
CHEBI:48612
EINECS 209-382-5
NSC 60773
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 1,7-Dimethylnaphthalene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9966 99.66%
Caco-2 + 0.9206 92.06%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Lysosomes 0.8360 83.60%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9628 96.28%
OATP1B3 inhibitior + 0.9673 96.73%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.6013 60.13%
P-glycoprotein inhibitior - 0.9794 97.94%
P-glycoprotein substrate - 0.9675 96.75%
CYP3A4 substrate - 0.6927 69.27%
CYP2C9 substrate - 0.8375 83.75%
CYP2D6 substrate - 0.6845 68.45%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.9412 94.12%
CYP2C19 inhibition - 0.8671 86.71%
CYP2D6 inhibition - 0.8842 88.42%
CYP1A2 inhibition + 0.5723 57.23%
CYP2C8 inhibition - 0.8339 83.39%
CYP inhibitory promiscuity - 0.5588 55.88%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6000 60.00%
Carcinogenicity (trinary) Warning 0.4226 42.26%
Eye corrosion + 0.4873 48.73%
Eye irritation + 0.9967 99.67%
Skin irritation + 0.7638 76.38%
Skin corrosion - 0.9479 94.79%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.6753 67.53%
Hepatotoxicity + 0.7625 76.25%
skin sensitisation + 0.9127 91.27%
Respiratory toxicity - 0.8556 85.56%
Reproductive toxicity - 0.7556 75.56%
Mitochondrial toxicity - 0.8375 83.75%
Nephrotoxicity - 0.6614 66.14%
Acute Oral Toxicity (c) II 0.5992 59.92%
Estrogen receptor binding - 0.7910 79.10%
Androgen receptor binding - 0.6245 62.45%
Thyroid receptor binding - 0.7640 76.40%
Glucocorticoid receptor binding - 0.7916 79.16%
Aromatase binding - 0.7752 77.52%
PPAR gamma - 0.8291 82.91%
Honey bee toxicity - 0.9866 98.66%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.8700 87.00%
Fish aquatic toxicity + 0.9793 97.93%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL3356 P05177 Cytochrome P450 1A2 7500 nM
IC50
PMID: 15916432
CHEMBL5282 P11509 Cytochrome P450 2A6 31000 nM
31117.16 nM
IC50
IC50
PMID: 15658857
PMID: 19110342

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.22% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 87.96% 94.73%
CHEMBL1907 P15144 Aminopeptidase N 87.42% 93.31%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 87.02% 96.42%
CHEMBL3085 P43003 Excitatory amino acid transporter 1 86.29% 94.67%
CHEMBL4581 P52732 Kinesin-like protein 1 85.97% 93.18%
CHEMBL2581 P07339 Cathepsin D 84.62% 98.95%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 84.59% 93.65%
CHEMBL3568 P29475 Nitric-oxide synthase, brain 83.80% 95.46%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.27% 91.11%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 81.64% 100.00%
CHEMBL1936 P10721 Stem cell growth factor receptor 81.20% 84.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Combretum indicum

Cross-Links

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PubChem 11326
NPASS NPC39799
ChEMBL CHEMBL373024