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CAS 123948-88-9 TOPOTECANACETATE molecular structure lightbox
CAS RN: 123948-88-9

TOPOTECANACETATE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250916 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS123948-88-9
  • Purity/Analytical Methods: >99.0%
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123948-88-9 / acetic acid;(19S)-8-[(dimethylamino)methyl]-19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

Standard CAS: 123948-88-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
123948-88-9
Multi CAS
No
Molecular Formula
C25H27N3O7
Molecular Weight
481.500000
Exact Mass
481.184900
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CN(C)C)O)N=C4C3=C2)O.CC(=O)O
InChI
InChI=1S/C23H23N3O5.C2H4O2/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20;1-2(3)4/h5-8,27,30H,4,9-11H2,1-3H3;1H3,(H,3,4)/t23-;/m0./s1
InChIKey
LYUVKGDSGUQAAH-BQAIUKQQSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
16
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
9
H-bond donors
3
Molar refractivity
126.89
TPSA
142.19

LogP / Solubility

WLOGP
1.94
MLOGP
1.74
XLogP3
1.94
Consensus LogP
1.87
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.76
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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