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CAS 148504-34-1 CALCEIN-AM molecular structure lightbox
CAS RN: 148504-34-1

CALCEIN-AM

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  • Product code: starshine_CAS148504-34-1
  • Purity/Analytical Methods: >99.0%
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148504-34-1 / acetyloxymethyl 2-[[2-(acetyloxymethoxy)-2-oxoethyl]-[[3',6'-diacetyloxy-7'-[[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]methyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]methyl]amino]acetate

Standard CAS: 148504-34-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
148504-34-1
Multi CAS
No
Molecular Formula
C46H46N2O23
Molecular Weight
994.900000
Exact Mass
994.249136
SMILES
CC(=O)OCOC(=O)CN(CC1=CC2=C(C=C1OC(=O)C)OC3=C(C24C5=CC=CC=C5C(=O)O4)C=C(C(=C3)OC(=O)C)CN(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C
InChI
InChI=1S/C46H46N2O23/c1-25(49)60-21-64-41(55)17-47(18-42(56)65-22-61-26(2)50)15-31-11-35-39(13-37(31)68-29(5)53)70-40-14-38(69-30(6)54)32(12-36(40)46(35)34-10-8-7-9-33(34)45(59)71-46)16-48(19-43(57)66-23-62-27(3)51)20-44(58)67-24-63-28(4)52/h7-14H,15-24H2,1-6H3
InChIKey
BQRGNLJZBFXNCZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
71
Aromatic heavy atom count
18
Fraction Csp3
0.37
Rotatable bonds
22
H-bond acceptors
25
Molar refractivity
228.77
TPSA
305.01

LogP / Solubility

WLOGP
1.96
MLOGP
1.82
XLogP3
2.9
Consensus LogP
2.23
Log S (ESOL)
-5.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-9.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.4
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.39

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
6

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