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CAS 157018-15-0 RACEMIC-4-HYDROXY[2,2]PARACYCLOPHANE molecular structure lightbox
CAS RN: 157018-15-0

RACEMIC-4-HYDROXY[2,2]PARACYCLOPHANE

  • Product code: SSC-066227
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 157018-15-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

157018-15-0 / tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaen-5-ol

Standard CAS: 157018-15-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
157018-15-0
Multi CAS
No
Molecular Formula
C16H16O
Molecular Weight
224.300000
Exact Mass
224.120115
SMILES
C1CC2=CC(=C(CCC3=CC=C1C=C3)C=C2)O
InChI
InChI=1S/C16H16O/c17-16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11,17H,5-7,9H2
InChIKey
OGJZTZSDXOCMNS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.25
H-bond acceptors
1
H-bond donors
1
Molar refractivity
69.36
TPSA
20.23

LogP / Solubility

WLOGP
3.28
MLOGP
2.89
XLogP3
4.1
Consensus LogP
3.42
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10

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