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CAS 140616-46-2 FLUORESCEIN LISICOL molecular structure lightbox
CAS RN: 140616-46-2

FLUORESCEIN LISICOL

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Batchno.20260214 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS140616-46-2
  • Purity/Analytical Methods: >99.0%
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140616-46-2 / (2S)-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hexanoic acid

Standard CAS: 140616-46-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
140616-46-2
Multi CAS
No
Molecular Formula
C51H63N3O11S
Molecular Weight
926.100000
Exact Mass
925.418331
SMILES
C[C@H](CCC(=O)N[C@@H](CCCCNC(=S)NC1=CC2=C(C=C1)C3(C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O)OC2=O)C(=O)O)[C@H]6CC[C@@H]7[C@@]6([C@H](C[C@H]8[C@H]7[C@@H](C[C@H]9[C@@]8(CC[C@H](C9)O)C)O)O)C
InChI
InChI=1S/C51H63N3O11S/c1-26(33-14-15-37-45-38(25-43(59)50(33,37)3)49(2)18-17-31(57)20-27(49)21-40(45)58)7-16-44(60)54-39(46(61)62)6-4-5-19-52-48(66)53-28-8-11-34-32(22-28)47(63)65-51(34)35-12-9-29(55)23-41(35)64-42-24-30(56)10-13-36(42)51/h8-13,22-24,26-27,31,33,37-40,43,45,55-59H,4-7,14-21,25H2,1-3H3,(H,54,60)(H,61,62)(H2,52,53,66)/t26-,27+,31-,33-,37+,38+,39+,40-,43+,45+,49+,50-/m1/s1
InChIKey
KHNJPPGHIWPDLG-DXNXUNFASA-N

Computed Properties

Structural Parameters

Heavy atom count
66
Aromatic heavy atom count
18
Fraction Csp3
0.57
Rotatable bonds
12
H-bond acceptors
11
H-bond donors
9
Molar refractivity
248.07
TPSA
227.14

LogP / Solubility

WLOGP
7.07
MLOGP
6.31
XLogP3
6.8
Consensus LogP
6.73
Log S (ESOL)
-9.45
Class (ESOL)
Insoluble
Log S (Ali)
-12.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.99
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.35

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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