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CAS 667899-73-2 Histone H4 (2-21) molecular structure lightbox
CAS RN: 667899-73-2

Histone H4 (2-21)

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Batchno.20250804 5mg / 10mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS667899-73-2
  • Purity/Analytical Methods: >99.0%
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667899-73-2 / (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoic acid

Standard CAS: 667899-73-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
667899-73-2
Multi CAS
Yes
Molecular Formula
C82H150N36O22
Molecular Weight
1992.300000
Exact Mass
1991.172541
InChI
InChI=1S/C82H150N36O22/c1-46(2)33-58(113-67(127)43-105-72(132)52(19-6-11-27-85)109-63(123)39-100-61(121)37-103-70(130)50(17-4-9-25-83)110-65(125)41-104-73(133)53(22-14-30-96-80(89)90)112-64(124)40-101-69(129)49(88)44-119)74(134)106-42-66(126)111-51(18-5-10-26-84)71(131)102-36-60(120)99-38-62(122)108-47(3)68(128)114-54(20-7-12-28-86)75(135)115-56(24-16-32-98-82(93)94)77(137)118-59(34-48-35-95-45-107-48)78(138)116-55(23-15-31-97-81(91)92)76(136)117-57(79(139)140)21-8-13-29-87/h35,45-47,49-59,119H,4-34,36-44,83-88H2,1-3H3,(H,95,107)(H,99,120)(H,100,121)(H,101,129)(H,102,131)(H,103,130)(H,104,133)(H,105,132)(H,106,134)(H,108,122)(H,109,123)(H,110,125)(H,111,126)(H,112,124)(H,113,127)(H,114,128)(H,115,135)(H,116,138)(H,117,136)(H,118,137)(H,139,140)(H4,89,90,96)(H4,91,92,97)(H4,93,94,98)/t47-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-/m0/s1
InChIKey
RLPPOYIZNQZTDS-IVVDQZOQSA-N

Computed Properties

Structural Parameters

Heavy atom count
140
Aromatic heavy atom count
5
Fraction Csp3
0.68
Rotatable bonds
76
H-bond acceptors
31
H-bond donors
37
Molar refractivity
507.41
TPSA
980.93

LogP / Solubility

WLOGP
-14.88
MLOGP
-12.88
XLogP3
-14.6
Consensus LogP
-14.12
Log S (ESOL)
2.17
Class (ESOL)
Highly soluble
Log S (Ali)
-5.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-9.38
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)
-25.44

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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