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CAS 202009-64-1 PAMAM DENDRIMER GENERATION& molecular structure lightbox
CAS RN: 202009-64-1

PAMAM DENDRIMER GENERATION&

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3 package records3 with current stock2 grade groups
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Batchno.20250315 200mg / 1g Confirm by inquiry Shanghai Inquiry
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Batchno.20250116 1g In stock Hebei Inquiry
Batchno.20250702 200mg In stock Shanghai, Shandong, Hebei Inquiry
  • Product code: starshine_CAS202009-64-1
  • Purity/Analytical Methods: >99.0%
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202009-64-1 / hexadecasodium;3-[2-[3-[2-[3-[2-[bis[3-[2-[bis[3-[2-[bis(2-carboxylatoethyl)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]ethyl-[3-[2-[bis[3-[2-[bis(2-carboxylatoethyl)amino]ethylamino]-3-oxopropyl]amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-[3-[2-[bis(2-carboxylatoethyl)amino]ethylamino]-3-oxopropyl]amino]propanoylamino]ethyl-(2-carboxylatoethyl)amino]propanoate

Standard CAS: 202009-64-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
202009-64-1
Multi CAS
No
Molecular Formula
C110H176N26Na16O44
Molecular Weight
2934.600000
Exact Mass
2934.073036
SMILES
C(CN(CCC(=O)NCCN(CCC(=O)[O-])CCC(=O)[O-])CCNC(=O)CCN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)[O-])CCC(=O)[O-])CCC(=O)NCCN(CCC(=O)[O-])CCC(=O)[O-])CCN(CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)[O-])CCC(=O)[O-])CCC(=O)NCCN(CCC(=O)[O-])CCC(=O)[O-])CCC(=O)NCCN(CCC(=O)NCCN(CCC(=O)[O-])CCC(=O)[O-])CCC(=O)NCCN(CCC(=O)[O-])CCC(=O)[O-])C(=O)NCCN(CCC(=O)[O-])CCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/C110H192N26O44.16Na/c137-83(115-33-73-127(53-13-95(149)150)54-14-96(151)152)1-41-123(42-2-84(138)116-34-74-128(55-15-97(153)154)56-16-98(155)156)69-29-111-91(145)9-49-135(50-10-92(146)112-30-70-124(43-3-85(139)117-35-75-129(57-17-99(157)158)58-18-100(159)160)44-4-86(140)118-36-76-130(59-19-101(161)162)60-20-102(163)164)81-82-136(51-11-93(147)113-31-71-125(45-5-87(141)119-37-77-131(61-21-103(165)166)62-22-104(167)168)46-6-88(142)120-38-78-132(63-23-105(169)170)64-24-106(171)172)52-12-94(148)114-32-72-126(47-7-89(143)121-39-79-133(65-25-107(173)174)66-26-108(175)176)48-8-90(144)122-40-80-134(67-27-109(177)178)68-28-110(179)180;;;;;;;;;;;;;;;;/h1-82H2,(H,111,145)(H,112,146)(H,113,147)(H,114,148)(H,115,137)(H,116,138)(H,117,139)(H,118,140)(H,119,141)(H,120,142)(H,121,143)(H,122,144)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,179,180);;;;;;;;;;;;;;;;/q;16*+1/p-16
InChIKey
KKDVRAVJOOYSGF-UHFFFAOYSA-A

Computed Properties

Structural Parameters

Heavy atom count
196
Fraction Csp3
0.75
Rotatable bonds
123
H-bond acceptors
58
H-bond donors
12
Molar refractivity
595.66
TPSA
1036.64

LogP / Solubility

WLOGP
-78.41
MLOGP
-68.67
XLogP3
-78.41
Consensus LogP
-75.16
Log S (ESOL)
39.48
Class (ESOL)
Highly soluble
Log S (Ali)
32.99
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
31.58
Class (SILICOS-IT)
Highly soluble

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)
-76.29

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4

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