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CAS 149882-10-0 Lurtotecan molecular structure lightbox
CAS RN: 149882-10-0

Lurtotecan

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Batchno.20250919 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS149882-10-0
  • Purity/Analytical Methods: >99.0%
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149882-10-0 / (18S)-18-ethyl-18-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione

Standard CAS: 149882-10-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
149882-10-0
Multi CAS
No
Molecular Formula
C28H30N4O6
Molecular Weight
518.600000
Exact Mass
518.216535
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC6=C(C=C5N=C4C3=C2)OCCO6)CN7CCN(CC7)C)O
InChI
InChI=1S/C28H30N4O6/c1-3-28(35)20-11-22-25-18(14-32(22)26(33)19(20)15-38-27(28)34)17(13-31-6-4-30(2)5-7-31)16-10-23-24(12-21(16)29-25)37-9-8-36-23/h10-12,35H,3-9,13-15H2,1-2H3/t28-/m0/s1
InChIKey
RVFGKBWWUQOIOU-NDEPHWFRSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
16
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
1
Molar refractivity
138.29
TPSA
106.36

LogP / Solubility

WLOGP
1.6
MLOGP
1.44
XLogP3
0.3
Consensus LogP
1.11
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-4.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5

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