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CAS 4434-05-3 COUMERMYCIN A1 molecular structure lightbox
CAS RN: 4434-05-3

COUMERMYCIN A1

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Batchno.20260415 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS4434-05-3
  • Purity/Analytical Methods: >99.0%
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4434-05-3 / [5-hydroxy-6-[2-hydroxy-3-[[5-[[2-hydroxy-7-[3-hydroxy-5-methoxy-6,6-dimethyl-4-(5-methyl-1H-pyrrole-2-carbonyl)oxyoxan-2-yl]oxy-8-methyl-4-oxochromen-3-yl]carbamoyl]-4-methyl-1H-pyrrole-3-carbonyl]amino]-8-methyl-4-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate

Standard CAS: 4434-05-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4434-05-3
Multi CAS
Yes
Molecular Formula
C55H59N5O20
Molecular Weight
1110.100000
Exact Mass
1109.375339
InChI
InChI=1S/C55H59N5O20/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30/h12-20,38-39,42-45,52-53,56-58,61-64H,1-11H3,(H,59,65)(H,60,66)/t38-,39-,42+,43+,44-,45-,52-,53-/m1/s1
InChIKey
WTIJXIZOODAMJT-DHFGXMAYSA-N

Computed Properties

Structural Parameters

Heavy atom count
80
Aromatic heavy atom count
35
Fraction Csp3
0.38
Rotatable bonds
14
H-bond acceptors
20
H-bond donors
9
Molar refractivity
281.44
TPSA
354.89

LogP / Solubility

WLOGP
5.57
MLOGP
5.01
XLogP3
4.8
Consensus LogP
5.13
Log S (ESOL)
-9.63
Class (ESOL)
Insoluble
Log S (Ali)
-12.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.18
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.54

Drug-likeness / Medicinal Chemistry

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

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