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CAS 51395-97-2 Mucicarmine molecular structure lightbox
CAS RN: 51395-97-2

Mucicarmine

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Batchno.20250831 5g Out of stock 5-7 business days Inquiry
  • Product code: ICTM0468
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51395-97-2 / Mucicarmine

Standard CAS: 51395-97-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
51395-97-2
Multi CAS
Yes
Molecular Formula
C49H86N15O15S4SE
Molecular Weight
1332.500000
Exact Mass
1332.447590
InChI
InChI=1S/C49H86N15O15S4Se/c1-8-23(3)36(46(76)59-30(19-34(51)65)42(72)58-29(48(78)79)12-13-35(66)67)63-41(71)28(15-18-83-7)57-40(70)27(11-10-16-54-49(52)53)56-38(68)25(5)55-43(73)31(20-80)61-47(77)37(24(4)9-2)64-44(74)32(21-81)60-45(75)33(22-84)62-39(69)26(50)14-17-82-6/h23-33,36-37,80-81H,8-22,50H2,1-7H3,(H2,51,65)(H,55,73)(H,56,68)(H,57,70)(H,58,72)(H,59,76)(H,60,75)(H,61,77)(H,62,69)(H,63,71)(H,64,74)(H,66,67)(H,78,79)(H4,52,53,54)/t23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,36-,37-/m0/s1
InChIKey
WKDNMZGOOWUCKO-PMIRLTTJSA-N

Computed Properties

Structural Parameters

Heavy atom count
84
Fraction Csp3
0.71
Rotatable bonds
43
H-bond acceptors
19
H-bond donors
18
Molar refractivity
324.36
TPSA
499.11

LogP / Solubility

WLOGP
-4.9
MLOGP
-4.17
XLogP3
-4.9
Consensus LogP
-4.66
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-6.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.42
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)
-14.32

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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