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CAS 101055-70-3 1-ADAMANTYLPHOSPHAETHYNE molecular structure lightbox
CAS RN: 101055-70-3

1-ADAMANTYLPHOSPHAETHYNE

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Batchno.20251221 100mg In stock Shanghai Inquiry
  • Product code: starshine_CAS101055-70-3
  • Purity/Analytical Methods: >99.0%
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101055-70-3 / 1-adamantylmethylidynephosphane

1-Adamantylphosphaethyne | DTXSID50382787 | RefChem:227382

Standard CAS: 101055-70-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
101055-70-3
Multi CAS
Yes
Molecular Formula
C11H15P
Molecular Weight
178.210000
Exact Mass
178.091137
SMILES
C1C2CC3CC1CC(C2)(C3)C#P
InChI
InChI=1S/C11H15P/c12-7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2
InChIKey
PEMKIUPAYNEFGZ-UHFFFAOYSA-N
Synonyms
1-Adamantylphosphaethyne DTXSID50382787 RefChem:227382 DTXCID70333812 1-adamantylmethylidynephosphane

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.91
Molar refractivity
51.41
TPSA
0.0000

LogP / Solubility

WLOGP
3.57
MLOGP
3.14
XLogP3
2.4
Consensus LogP
3.04
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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