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CAS 721945-30-8 MCC-Modified Daunorubicinol molecular structure lightbox
CAS RN: 721945-30-8

MCC-Modified Daunorubicinol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260226 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS721945-30-8
  • Purity/Analytical Methods: >99.0%
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721945-30-8 / N-[(E)-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide

Standard CAS: 721945-30-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
721945-30-8
Multi CAS
Yes
Molecular Formula
C39H44N4O13
Molecular Weight
776.800000
Exact Mass
776.290487
InChI
InChI=1S/C39H44N4O13/c1-17-33(47)22(40)12-28(55-17)56-24-14-39(53,25(16-44)41-42-38(52)19-8-6-18(7-9-19)15-43-26(45)10-11-27(43)46)13-21-30(24)37(51)32-31(35(21)49)34(48)20-4-3-5-23(54-2)29(20)36(32)50/h3-5,10-11,17-19,22,24,28,33,44,47,49,51,53H,6-9,12-16,40H2,1-2H3,(H,42,52)/b41-25+/t17-,18?,19?,22-,24-,28-,33+,39-/m0/s1
InChIKey
OAXJSGUKYZPSNE-ZJYRFVPISA-N

Computed Properties

Structural Parameters

Heavy atom count
56
Aromatic heavy atom count
12
Fraction Csp3
0.49
Rotatable bonds
9
H-bond acceptors
15
H-bond donors
7
Molar refractivity
193.63
TPSA
267.84

LogP / Solubility

WLOGP
0.64
MLOGP
0.63
XLogP3
1.7
Consensus LogP
0.99
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.32
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.01

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9

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