|
1 hit(s) found in 0.09 seconds
Search term: ODEWZABYTRTTSV-UHFFFAOYAX
Found by InChIKey (full match)
Please
login
to be able to add spectra, identifiers, links and publications.
|
|
|
ChemSpider ID: |
3348588
|
|
Empirical Formula: |
C39H49NO4
|
|
Molecular Weight: |
595.8107
|
|
Nominal Mass: |
595
Da
|
|
Average Mass: |
595.8107
Da
|
|
Monoisotopic Mass: |
595.366159
Da
|
|
|
|
Systematic Name: |
|
|
SMILES: |
O=C(c1ccc(OC)cc1)c2cc5ccc2C4C(C(O)(CN(CCc3ccccc3)C)CC4)(CCC=C(CCC(O)C5)C)C
|
|
InChI: |
InChI=1/C39H49NO4/c1-28-9-8-22-38(2)36(20-23-39(38,43)27-40(3)24-21-29-10-6-5-7-11-29)34-19-13-30(25-32(41)16-12-28)26-35(34)37(42)31-14-17-33(44-4)18-15-31/h5-7,9-11,13-15,17-19,26,32,36,41,43H,8,12,16,20-25,27H2,1-4H3
|
|
InChIKey: |
ODEWZABYTRTTSV-UHFFFAOYAX
|
|
Std. InChI: |
InChI=1S/C39H49NO4/c1-28-9-8-22-38(2)36(20-23-39(38,43)27-40(3)24-21-29-10-6-5-7-11-29)34-19-13-30(25-32(41)16-12-28)26-35(34)37(42)31-14-17-33(44-4)18-15-31/h5-7,9-11,13-15,17-19,26,32,36,41,43H,8,12,16,20-25,27H2,1-4H3
|
|
Std. InChIKey: |
ODEWZABYTRTTSV-UHFFFAOYSA-N
|
|
ACD/LogP: |
8.07
|
# of Rule of 5 Violations: |
2
|
|
ACD/LogD (pH 5.5): |
5.07
|
ACD/LogD (pH 7.4): |
6.3
|
|
ACD/BCF (pH 5.5): |
805.35
|
ACD/BCF (pH 7.4): |
13657.3
|
|
ACD/KOC (pH 5.5): |
587.83
|
ACD/KOC (pH 7.4): |
9968.52
|
|
#H bond acceptors: |
5
|
#H bond donors: |
2
|
|
#Freely Rotating Bonds: |
10
|
Polar Surface Area: |
48
Å2
|
|
Index of Refraction: |
1.577
|
Molar Refractivity: |
177.87
cm3
|
|
Molar Volume: |
536
cm3
|
Polarizability: |
70.51
10-24cm3
|
|
Surface Tension: |
44.7
dyne/cm
|
Density: |
1.111
g/cm3
|
|
Flash Point: |
401.7
°C
|
Enthalpy of Vaporization: |
113.37
kJ/mol
|
|
Boiling Point: |
740.7
°C at 760 mmHg
|
Vapour Pressure: |
4.9E-23
mmHg at 25°C
|
Descriptors:
0, 0, 0, 0, 0, 0, 0, 5, 0, 0, 2, 4, 23, 12, 11, 1, 18, 0, 1, 1, 2, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.04 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 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 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 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 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 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 | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 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 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
|
|