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CAS 100884-80-8 Tricyclo[3.3.1.13,7]decane-1,3,5,7-tetracarboxylicacid molecular structure lightbox
CAS RN: 100884-80-8

Tricyclo[3.3.1.13,7]decane-1,3,5,7-tetracarboxylicacid

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250419 100mg In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250805 1g In stock Shanghai, Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20251215 250mg In stock Shanghai, Tianjin, Chengdu Inquiry
Batchno.20250412 5g In stock Shanghai Inquiry
  • Product code: LINT887449
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100884-80-8 / adamantane-1,3,5,7-tetracarboxylic acid

1,3,5,7-Adamantanetetracarboxylic acid | DTXSID80347521 | RefChem:1052539

Standard CAS: 100884-80-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100884-80-8
Multi CAS
No
Molecular Formula
C14H16O8
Molecular Weight
312.270000
Exact Mass
312.084517
SMILES
C1C2(CC3(CC1(CC(C2)(C3)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C14H16O8/c15-7(16)11-1-12(8(17)18)4-13(2-11,9(19)20)6-14(3-11,5-12)10(21)22/h1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKey
VWAIZPYLEYEEFK-UHFFFAOYSA-N
Synonyms
1,3,5,7-Adamantanetetracarboxylic acid DTXSID80347521 RefChem:1052539 DTXCID70298593 Adamantane-1,3,5,7-tetracarboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.71
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
4
Molar refractivity
67.98
TPSA
149.2

LogP / Solubility

WLOGP
0.65
MLOGP
0.59
XLogP3
-0.9
Consensus LogP
0.11
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
7

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