N-(2,5-Dichlorophenyl)cyclohexanecarboxamide

Details

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Internal ID ce2024dd-8fd4-4d62-8d2b-d9a8ea236a51
Taxonomy Benzenoids > Benzene and substituted derivatives > Anilides
IUPAC Name N-(2,5-dichlorophenyl)cyclohexanecarboxamide
SMILES (Canonical) C1CCC(CC1)C(=O)NC2=C(C=CC(=C2)Cl)Cl
SMILES (Isomeric) C1CCC(CC1)C(=O)NC2=C(C=CC(=C2)Cl)Cl
InChI InChI=1S/C13H15Cl2NO/c14-10-6-7-11(15)12(8-10)16-13(17)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,16,17)
InChI Key LUSAITGAKOXXRD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C13H15Cl2NO
Molecular Weight 272.17 g/mol
Exact Mass 271.0530695 g/mol
Topological Polar Surface Area (TPSA) 29.10 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.51
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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LUSAITGAKOXXRD-UHFFFAOYSA-N
STK044336
AKOS000612099
N-(2,5-Dichlorophenyl)cyclohexanecarboxamide #
Cyclohexanecarboxamide, N-(2,5-dichlorophenyl)-

2D Structure

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2D Structure of N-(2,5-Dichlorophenyl)cyclohexanecarboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9722 97.22%
Caco-2 + 0.7218 72.18%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.6857 68.57%
Subcellular localzation Mitochondria 0.8261 82.61%
OATP2B1 inhibitior - 0.8596 85.96%
OATP1B1 inhibitior + 0.9415 94.15%
OATP1B3 inhibitior + 0.9472 94.72%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.7539 75.39%
P-glycoprotein inhibitior - 0.9715 97.15%
P-glycoprotein substrate - 0.9473 94.73%
CYP3A4 substrate + 0.5496 54.96%
CYP2C9 substrate + 0.6084 60.84%
CYP2D6 substrate - 0.8002 80.02%
CYP3A4 inhibition - 0.7931 79.31%
CYP2C9 inhibition + 0.5971 59.71%
CYP2C19 inhibition + 0.9445 94.45%
CYP2D6 inhibition - 0.8354 83.54%
CYP1A2 inhibition + 0.7746 77.46%
CYP2C8 inhibition - 0.5917 59.17%
CYP inhibitory promiscuity + 0.8192 81.92%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7000 70.00%
Carcinogenicity (trinary) Non-required 0.6046 60.46%
Eye corrosion - 0.8212 82.12%
Eye irritation - 0.8738 87.38%
Skin irritation - 0.8461 84.61%
Skin corrosion - 0.9751 97.51%
Ames mutagenesis - 0.8854 88.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3922 39.22%
Micronuclear + 0.5300 53.00%
Hepatotoxicity + 0.6177 61.77%
skin sensitisation - 0.8478 84.78%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity + 0.5052 50.52%
Acute Oral Toxicity (c) II 0.3732 37.32%
Estrogen receptor binding + 0.7137 71.37%
Androgen receptor binding + 0.6724 67.24%
Thyroid receptor binding + 0.5686 56.86%
Glucocorticoid receptor binding + 0.7367 73.67%
Aromatase binding + 0.6985 69.85%
PPAR gamma + 0.7530 75.30%
Honey bee toxicity - 0.9767 97.67%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.7426 74.26%
Fish aquatic toxicity + 0.9900 99.00%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.75% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.88% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 89.98% 91.19%
CHEMBL226 P30542 Adenosine A1 receptor 88.33% 95.93%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.99% 82.69%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.09% 90.71%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.07% 96.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.42% 89.62%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.39% 92.62%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.92% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.36% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.61% 95.89%
CHEMBL3085 P43003 Excitatory amino acid transporter 1 83.37% 94.67%
CHEMBL3401 O75469 Pregnane X receptor 83.03% 94.73%
CHEMBL3384 Q16512 Protein kinase N1 82.79% 80.71%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 82.18% 98.24%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.55% 96.61%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.04% 85.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.55% 97.09%
CHEMBL4208 P20618 Proteasome component C5 80.46% 90.00%
CHEMBL5994 O00574 C-X-C chemokine receptor type 6 80.40% 90.00%

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.
Schisandra chinensis

Cross-Links

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PubChem 557839
NPASS NPC263187