Links & References
T. Matsunaga, Y. Ohno, Y. Akutsu, M. Arai, M. Tamura, M. Iida.
1-Phenyltetrazole, Acta Cryst C 1999 Volume 55 Part 1 Page 129-131
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
| 1-Phenyl-1H-tetrazole |
| 1H-Tetrazole, 1-phenyl- |
| Phenyltetrazole |
| 5378-52-9[RN] |
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
| BAS 01248208 |
| ZINC00332210 |
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LogP: |
ACD/LogP:
1.09
XLogP:
0.60
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
1.09
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ACD/LogD (pH 7.4): |
1.09
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ACD/BCF (pH 5.5): |
3.97
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ACD/BCF (pH 7.4): |
3.97
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ACD/KOC (pH 5.5): |
93.32
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ACD/KOC (pH 7.4): |
93.32
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#H bond acceptors: |
4
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#H bond donors: |
0
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#Freely Rotating Bonds: |
1
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Polar Surface Area: |
43.6
Å2
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Index of Refraction: |
1.682
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Molar Refractivity: |
42.82
cm3
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Molar Volume: |
113
cm3
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Polarizability: |
16.97
10-24cm3
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Surface Tension: |
55.4
dyne/cm
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Density: |
1.29
g/cm3
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Flash Point: |
128.4
°C
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Enthalpy of Vaporization: |
52.79
kJ/mol
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Boiling Point: |
288.7
°C at 760 mmHg
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Vapour Pressure: |
0.00231
mmHg at 25°C
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Descriptors:
0, 0, 0, 0, 1, 0, 0, 3, 0, 0, 0, 0, 0, 5, 0, 0, 11, 0, 0, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.71 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.14 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.10 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.08 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.08 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.02 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.02 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.02 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.01 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.01 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.01 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
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