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CAS 80458-29-3 PHI, PORCINE molecular structure lightbox
CAS RN: 80458-29-3

PHI, PORCINE

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  • Product code: starshine_CAS80458-29-3
  • Purity/Analytical Methods: >99.0%
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80458-29-3 / (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Standard CAS: 80458-29-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
80458-29-3
Multi CAS
Yes
Molecular Formula
C136H216N36O40
Molecular Weight
2995.400000
Exact Mass
2994.600811
InChI
InChI=1S/C136H216N36O40/c1-18-73(14)109(111(141)188)171-128(205)92(52-71(10)11)161-132(209)100(64-175)166-121(198)87(42-44-105(182)183)155-122(199)89(49-68(4)5)160-125(202)94(55-79-37-39-81(178)40-38-79)162-118(195)84(35-26-28-46-138)153-117(194)83(34-25-27-45-137)152-112(189)75(16)150-130(207)98(62-173)167-124(201)91(51-70(8)9)159-120(197)86(41-43-102(140)179)151-103(180)60-146-115(192)88(48-67(2)3)157-123(200)90(50-69(6)7)158-119(196)85(36-29-47-145-136(142)143)154-131(208)99(63-174)168-126(203)93(53-77-30-21-19-22-31-77)163-127(204)97(58-107(186)187)164-133(210)101(65-176)169-135(212)110(76(17)177)172-129(206)95(54-78-32-23-20-24-33-78)165-134(211)108(72(12)13)170-104(181)61-147-116(193)96(57-106(184)185)156-113(190)74(15)149-114(191)82(139)56-80-59-144-66-148-80/h19-24,30-33,37-40,59,66-76,82-101,108-110,173-178H,18,25-29,34-36,41-58,60-65,137-139H2,1-17H3,(H2,140,179)(H2,141,188)(H,144,148)(H,146,192)(H,147,193)(H,149,191)(H,150,207)(H,151,180)(H,152,189)(H,153,194)(H,154,208)(H,155,199)(H,156,190)(H,157,200)(H,158,196)(H,159,197)(H,160,202)(H,161,209)(H,162,195)(H,163,204)(H,164,210)(H,165,211)(H,166,198)(H,167,201)(H,168,203)(H,169,212)(H,170,181)(H,171,205)(H,172,206)(H,182,183)(H,184,185)(H,186,187)(H4,142,143,145)/t73-,74-,75-,76+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,108-,109-,110-/m0/s1
InChIKey
HVIBDEARFMWSND-WNKXUTMESA-N

Computed Properties

Structural Parameters

Heavy atom count
212
Aromatic heavy atom count
23
Fraction Csp3
0.61
Rotatable bonds
101
H-bond acceptors
42
H-bond donors
44
Molar refractivity
761.63
TPSA
1244.7

LogP / Solubility

WLOGP
-12.01
MLOGP
-10.23
XLogP3
-12.1
Consensus LogP
-11.45
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-15.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-21.28
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)
-29.52

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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