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CAS 130288-24-3 Duocarmycin SA molecular structure lightbox
CAS RN: 130288-24-3

Duocarmycin SA

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Batch No.PackageAvailabilityInquiry
Batchno.20250917 1mg Out of stock Inquiry
  • Product code: starshine_CAS130288-24-3
  • Purity/Analytical Methods: >99.0%
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130288-24-3 / methyl (1R,12S)-7-oxo-10-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate

Standard CAS: 130288-24-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130288-24-3
Multi CAS
No
Molecular Formula
C25H23N3O7
Molecular Weight
477.500000
Exact Mass
477.153600
SMILES
COC1=C(C(=C2C(=C1)C=C(N2)C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)C6=C5C=C(N6)C(=O)OC)OC)OC
InChI
InChI=1S/C25H23N3O7/c1-32-17-6-11-5-14(26-19(11)22(34-3)21(17)33-2)23(30)28-10-12-9-25(12)13-7-15(24(31)35-4)27-20(13)16(29)8-18(25)28/h5-8,12,26-27H,9-10H2,1-4H3/t12-,25-/m1/s1
InChIKey
VQNATVDKACXKTF-XELLLNAOSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
14
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
2
Molar refractivity
123.32
TPSA
122.95

LogP / Solubility

WLOGP
2.8
MLOGP
2.5
XLogP3
2.6
Consensus LogP
2.63
Log S (ESOL)
-4.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.69
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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