CAS RN: 293313-27-6
N-FMOC RHODAMINE 110
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS293313-27-6
- Purity/Analytical Methods: >99.0%
293313-27-6 / (E)-[6-amino-9-(2-carboxyphenyl)xanthen-3-ylidene]-(9H-fluoren-9-ylmethoxycarbonyl)azanium chloride
Basic Information
CAS
293313-27-6
Multi CAS
Yes
Molecular Formula
C35H25CLN2O5
Molecular Weight
589.000000
Exact Mass
588.145200
InChI
InChI=1S/C35H24N2O5.ClH/c36-20-13-15-28-31(17-20)42-32-18-21(14-16-29(32)33(28)26-11-5-6-12-27(26)34(38)39)37-35(40)41-19-30-24-9-3-1-7-22(24)23-8-2-4-10-25(23)30;/h1-18,30H,19,36H2,(H,38,39);1H/b37-21+;
InChIKey
JPSJGBSGFYGPQG-LUHONZBOSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
32
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
158.81
TPSA
116.73
LogP / Solubility
WLOGP
2.42
MLOGP
2.18
XLogP3
2.42
Consensus LogP
2.34
Log S (ESOL)
-5.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.98
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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