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CAS 125910-53-4 4-(3,5-dimethyl-1-adamantyl)phenol molecular structure lightbox
CAS RN: 125910-53-4

4-(3,5-dimethyl-1-adamantyl)phenol

  • Product code: SSC-031289
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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 125910-53-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

125910-53-4 / 4-(3,5-dimethyl-1-adamantyl)phenol

Standard CAS: 125910-53-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125910-53-4
Multi CAS
No
Molecular Formula
C18H24O
Molecular Weight
256.400000
Exact Mass
256.182715
SMILES
CC12CC3CC(C1)(CC(C3)(C2)C4=CC=C(C=C4)O)C
InChI
InChI=1S/C18H24O/c1-16-7-13-8-17(2,10-16)12-18(9-13,11-16)14-3-5-15(19)6-4-14/h3-6,13,19H,7-12H2,1-2H3
InChIKey
TWSBXJSZMPALGE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
77.19
TPSA
20.23

LogP / Solubility

WLOGP
4.64
MLOGP
4.09
XLogP3
5.8
Consensus LogP
4.84
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.3
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-0.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7.5

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