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CAS 290304-24-4 Daun02 molecular structure lightbox
CAS RN: 290304-24-4

Daun02

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6 package records5 with current stock2 grade groups
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  • Product code: starshine_CAS290304-24-4
  • Purity/Analytical Methods: >99.0%
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290304-24-4 / [3-nitro-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl N-[(2S,3S,4S,6R)-6-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-3-hydroxy-2-methyloxan-4-yl]carbamate

Standard CAS: 290304-24-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
290304-24-4
Multi CAS
Yes
Molecular Formula
C41H44N2O20
Molecular Weight
884.800000
Exact Mass
884.248742
InChI
InChI=1S/C41H44N2O20/c1-15-31(46)20(42-40(54)59-14-17-7-8-22(21(9-17)43(56)57)62-39-38(53)37(52)34(49)25(13-44)63-39)10-26(60-15)61-24-12-41(55,16(2)45)11-19-28(24)36(51)30-29(33(19)48)32(47)18-5-4-6-23(58-3)27(18)35(30)50/h4-9,15,20,24-26,31,34,37-39,44,46,48-49,51-53,55H,10-14H2,1-3H3,(H,42,54)/t15-,20-,24?,25+,26-,31+,34-,37-,38+,39+,41?/m0/s1
InChIKey
BOIXMGNMIWJAEW-SGVPLSEHSA-N

Computed Properties

Structural Parameters

Heavy atom count
63
Aromatic heavy atom count
18
Fraction Csp3
0.46
Rotatable bonds
11
H-bond acceptors
20
H-bond donors
9
Molar refractivity
206.97
TPSA
340.67

LogP / Solubility

WLOGP
0.08
MLOGP
0.16
XLogP3
1.7
Consensus LogP
0.65
Log S (ESOL)
-4.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.8
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)
-8.06

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
10

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