NPs Basic Information
|
Name |
Cyclohexane
|
| Molecular Formula | C6H12 | |
| IUPAC Name* |
cyclohexane
|
|
| SMILES |
C1CCCCC1
|
|
| InChI |
InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2
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|
| InChIKey |
XDTMQSROBMDMFD-UHFFFAOYSA-N
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|
| Synonyms |
CYCLOHEXANE; 110-82-7; Hexamethylene; Hexahydrobenzene; Hexanaphthene; Cyclohexan; Cykloheksan; Benzene, hexahydro-; Cicloesano; Cyclohexaan; Benzenehexahydride; hexahydro-Benzene; RCRA waste number U056; cyclo-hexane; NSC 406835; Acid red 300; MFCD00003814; NSC-406835; 48K5MKG32S; CHEBI:29005; 12217-02-6; Cyclohexane, HPLC Grade; Cyclohexaan [Dutch]; Cyclohexan [German]; Cicloesano [Italian]; Cykloheksan [Polish]; Caswell No. 269; Ciclohexano; Cyclohexane, ACS reagent, >=99%; Cyclohexane, for HPLC, >=99.7%; HSDB 60; CCRIS 3928; EINECS 203-806-2; UN1145; RCRA waste no. U056; EPA Pesticide Chemical Code 025901; cylcohexane; cylohexane; Cyclohexane, puriss. p.a., ACS reagent, >=99.5% (GC); UNII-48K5MKG32S; Zyklohexan; AI3-08222; Cyclohexane HPLC grade; Cyclohexane, for HPLC; Cyclohexane, ACS Grade; CYCLOHEXANE [MI]; CYCLOHEXANE [FCC]; DSSTox_CID_1923; CYCLOHEXANE [HSDB]; CYCLOHEXANE [INCI]; bmse000545; WLN: L6TJ; EC 203-806-2; CYCLOHEXANE [MART.]; DSSTox_RID_76404; DSSTox_GSID_21923; CYCLOHEXANE [USP-RS]; ghl.PD_Mitscher_leg0.242; 68411-76-7; 68512-15-2; Cyclohexane, LR, >=99%; CHEMBL15980; Cyclohexane, JIS special grade; Cyclohexane, analytical standard; Cyclohexane, p.a., 99.0%; Cyclohexane, Environmental Grade; DTXSID4021923; Cyclohexane, anhydrous, 99.5%; Cyclohexane, AR, >=99.5%; AMY11047; BCP08072; ZINC1532203; Tox21_201087; NSC406835; STL283116; Cyclohexane, >=99.5%, PRA grade; Cyclohexane, for HPLC, >=99.9%; AKOS000119975; Cyclohexane, HPLC grade, >=99.9%; ZINC100503963; UN 1145; Cyclohexane 2000 microg/mL in Methanol; NCGC00248918-01; NCGC00258639-01; CAS-110-82-7; Cyclohexane, puriss., >=99.5% (GC); Cyclohexane, SAJ first grade, >=99.0%; Cyclohexane, Laboratory Reagent, >=99.8%; Cyclohexane, p.a., ACS reagent, 99.0%; Cyclohexane [UN1145] [Flammable liquid]; Cyclohexane, UV HPLC spectroscopic, 99.5%; FT-0624180; FT-0624182; Cyclohexane, ACS spectrophotometric grade, >=99%; Q211433; Cyclohexane, HPLC UV/IR isocratic grade, min. 99.9%; Cyclohexane, Pharmaceutical Secondary Standard; Certified Reference Material
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|
| CAS | 110-82-7 | |
| PubChem CID | 8078 | |
| ChEMBL ID | CHEMBL15980 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 84.16 | ALogp: | 3.4 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 6 | QED Weighted: | 0.423 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.438 | MDCK Permeability: | 0.00002290 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.472 |
| 30% Bioavailability (F30%): | 0.972 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.994 | Plasma Protein Binding (PPB): | 87.23% |
| Volume Distribution (VD): | 1.718 | Fu: | 19.87% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.959 | CYP1A2-substrate: | 0.574 |
| CYP2C19-inhibitor: | 0.454 | CYP2C19-substrate: | 0.335 |
| CYP2C9-inhibitor: | 0.229 | CYP2C9-substrate: | 0.893 |
| CYP2D6-inhibitor: | 0.023 | CYP2D6-substrate: | 0.305 |
| CYP3A4-inhibitor: | 0.027 | CYP3A4-substrate: | 0.112 |
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ADMET: Excretion
| Clearance (CL): | 5.862 | Half-life (T1/2): | 0.392 |
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ADMET: Toxicity
| hERG Blockers: | 0.055 | Human Hepatotoxicity (H-HT): | 0.03 |
| Drug-inuced Liver Injury (DILI): | 0.205 | AMES Toxicity: | 0.04 |
| Rat Oral Acute Toxicity: | 0.154 | Maximum Recommended Daily Dose: | 0.038 |
| Skin Sensitization: | 0.921 | Carcinogencity: | 0.276 |
| Eye Corrosion: | 0.99 | Eye Irritation: | 0.99 |
| Respiratory Toxicity: | 0.886 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC000323 |  |
0.600 | D0N3PE |  |
0.318 | ||
| ENC000324 |  |
0.500 | D0N4PZ |  |
0.226 | ||
| ENC000893 |  |
0.462 | D03DVJ |  |
0.225 | ||
| ENC000840 |  |
0.383 | D00SBN |  |
0.219 | ||
| ENC001017 |  |
0.360 | D0CK3G |  |
0.214 | ||
| ENC005597 |  |
0.359 | D0J0ZS |  |
0.214 | ||
| ENC000170 |  |
0.350 | D08VSI |  |
0.211 | ||
| ENC001146 |  |
0.300 | D07XJM |  |
0.209 | ||
| ENC005710 |  |
0.296 | D04URO |  |
0.208 | ||
| ENC001169 |  |
0.286 | D09GFL |  |
0.203 | ||