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CAS 81123-06-0 Gastrin I (rat) molecular structure lightbox
CAS RN: 81123-06-0

Gastrin I (rat)

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6 package records6 with current stock1 grade group
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  • Product code: starshine_CAS81123-06-0
  • Purity/Analytical Methods: >99.0%
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81123-06-0 / 5-[[1-[[1-[[2-[[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[2-[[2-[[2-[[2-[[2-[[1-[1-[5-carbamimidamido-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid

Standard CAS: 81123-06-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
81123-06-0
Multi CAS
Yes
Molecular Formula
C94H128N22O31S2
Molecular Weight
2126.300000
Exact Mass
2125.859083
InChI
InChI=1S/C94H128N22O31S2/c1-48(79(133)113-65(43-50-19-21-52(117)22-20-50)80(134)100-47-71(119)103-66(44-51-46-99-54-15-8-7-14-53(51)54)89(143)109-61(35-40-148-2)88(142)114-67(45-77(130)131)90(144)112-64(78(95)132)42-49-12-5-4-6-13-49)101-81(135)56(24-30-72(120)121)104-83(137)57(25-31-73(122)123)105-84(138)58(26-32-74(124)125)106-85(139)59(27-33-75(126)127)107-86(140)60(28-34-76(128)129)108-87(141)62(36-41-149-3)110-91(145)68-17-10-38-115(68)93(147)69-18-11-39-116(69)92(146)63(16-9-37-98-94(96)97)111-82(136)55-23-29-70(118)102-55/h4-8,12-15,19-22,46,48,55-69,99,117H,9-11,16-18,23-45,47H2,1-3H3,(H2,95,132)(H,100,134)(H,101,135)(H,102,118)(H,103,119)(H,104,137)(H,105,138)(H,106,139)(H,107,140)(H,108,141)(H,109,143)(H,110,145)(H,111,136)(H,112,144)(H,113,133)(H,114,142)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H4,96,97,98)
InChIKey
FUTWNIPXZKAJHO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
149
Aromatic heavy atom count
21
Fraction Csp3
0.52
Rotatable bonds
64
H-bond acceptors
28
H-bond donors
27
Molar refractivity
529.32
TPSA
841.93

LogP / Solubility

WLOGP
-5.35
MLOGP
-4.47
XLogP3
-3.7
Consensus LogP
-4.51
Log S (ESOL)
-5.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-13.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.72
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)
-19.49

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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