CAS RN: 298202-25-2
IRBP (1-20), human
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251011 | 1mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS298202-25-2
- Purity/Analytical Methods: >99.0%
298202-25-2 / (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
Basic Information
CAS
298202-25-2
Multi CAS
Yes
Molecular Formula
C101H164N24O28S
Molecular Weight
2194.600000
Exact Mass
2194.190117
InChI
InChI=1S/C101H164N24O28S/c1-50(2)37-64(112-91(142)70(43-60-47-105-49-106-60)118-99(150)82(58(16)127)123-96(147)74-28-23-34-124(74)77(129)46-103)86(137)114-69(42-59-25-19-18-20-26-59)90(141)110-63(30-31-76(104)128)100(151)125-35-24-29-75(125)95(146)120-73(48-126)94(145)113-68(41-54(9)10)93(144)122-81(56(13)14)98(149)117-67(40-53(7)8)88(139)115-71(44-78(130)131)92(143)109-62(32-36-154-17)84(135)107-57(15)83(134)108-61(27-21-22-33-102)85(136)121-80(55(11)12)97(148)116-66(39-52(5)6)87(138)111-65(38-51(3)4)89(140)119-72(101(152)153)45-79(132)133/h18-20,25-26,47,49-58,61-75,80-82,126-127H,21-24,27-46,48,102-103H2,1-17H3,(H2,104,128)(H,105,106)(H,107,135)(H,108,134)(H,109,143)(H,110,141)(H,111,138)(H,112,142)(H,113,145)(H,114,137)(H,115,139)(H,116,148)(H,117,149)(H,118,150)(H,119,140)(H,120,146)(H,121,136)(H,122,144)(H,123,147)(H,130,131)(H,132,133)(H,152,153)/t57-,58+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,80-,81-,82-/m0/s1
InChIKey
JCWRPZMRGQUYMQ-PITIJLNISA-N
Computed Properties
Structural Parameters
Heavy atom count
154
Aromatic heavy atom count
11
Fraction Csp3
0.68
Rotatable bonds
69
H-bond acceptors
29
H-bond donors
26
Molar refractivity
561.65
TPSA
811.49
LogP / Solubility
WLOGP
-4.51
MLOGP
-3.73
XLogP3
-4.2
Consensus LogP
-4.15
Log S (ESOL)
-6.11
Class (ESOL)
Insoluble
Log S (Ali)
-14.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.47
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)
-19.31
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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