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1 hit(s) found in 0.10 seconds
Search term: PDYZTYQFBVSZTJ-CWWQDXLCBL
Found by InChIKey (full match)
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ChemSpider ID: |
60704
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Empirical Formula: |
C25H27IO3
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Molecular Weight: |
502.3846
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Nominal Mass: |
502
Da
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Average Mass: |
502.3846
Da
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Monoisotopic Mass: |
502.10048
Da
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Systematic Name: |
[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-iodobenzoate
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SMILES: |
Ic1ccccc1C(=O)Oc2cc4c(cc2)[C@H]3CC[C@@]5([C@@H](O)CC[C@H]5[C@@H]3CC4)C
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InChI: |
InChI=1/C25H27IO3/c1-25-13-12-18-17-9-7-16(29-24(28)20-4-2-3-5-22(20)26)14-15(17)6-8-19(18)21(25)10-11-23(25)27/h2-5,7,9,14,18-19,21,23,27H,6,8,10-13H2,1H3/t18-,19-,21+,23+,25+/m1/s1
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InChIKey: |
PDYZTYQFBVSZTJ-CWWQDXLCBL
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Std. InChI: |
InChI=1S/C25H27IO3/c1-25-13-12-18-17-9-7-16(29-24(28)20-4-2-3-5-22(20)26)14-15(17)6-8-19(18)21(25)10-11-23(25)27/h2-5,7,9,14,18-19,21,23,27H,6,8,10-13H2,1H3/t18-,19-,21+,23+,25+/m1/s1
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Std. InChIKey: |
PDYZTYQFBVSZTJ-CWWQDXLCSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
3-(2-Iodobenzoyl)estradiol
91999-13-2
[RN]
Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 3-(2-iodobenzoate)
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ACD/LogP: |
6.85
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# of Rule of 5 Violations: |
2
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ACD/LogD (pH 5.5): |
6.85
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ACD/LogD (pH 7.4): |
6.85
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ACD/BCF (pH 5.5): |
94389.38
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ACD/BCF (pH 7.4): |
94389.38
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ACD/KOC (pH 5.5): |
126657
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ACD/KOC (pH 7.4): |
126657
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#H bond acceptors: |
3
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#H bond donors: |
1
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#Freely Rotating Bonds: |
4
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Polar Surface Area: |
35.53
Å2
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Index of Refraction: |
1.638
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Molar Refractivity: |
122.17
cm3
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Molar Volume: |
339.6
cm3
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Polarizability: |
48.43
10-24cm3
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Surface Tension: |
52.2
dyne/cm
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Density: |
1.478
g/cm3
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Flash Point: |
308.3
°C
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Enthalpy of Vaporization: |
92.09
kJ/mol
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Boiling Point: |
586.2
°C at 760 mmHg
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Vapour Pressure: |
1.38E-14
mmHg at 25°C
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Descriptors:
0, 0, 0, 0, 0, 0, 0, 2, 1, 0, 1, 2, 18, 7, 1, 0, 12, 2, 1, 0, 0, 3, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
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