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CAS 110874-17-4 5-(Hydroxymethyl)tricyclo[3.3.1.1(3,7)]decan-2-one molecular structure lightbox
CAS RN: 110874-17-4

5-(Hydroxymethyl)tricyclo[3.3.1.1(3,7)]decan-2-one

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260223 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS110874-17-4
  • Purity/Analytical Methods: >99.0%
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110874-17-4 / 5-(hydroxymethyl)adamantan-2-one

1-Hydroxymethyl-4-oxoadamantane | 5-(Hydroxymethyl)adamantan-2-one | MFCD18909756

Standard CAS: 110874-17-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
110874-17-4
Multi CAS
Yes
Molecular Formula
C11H16O2
Molecular Weight
180.240000
Exact Mass
180.115030
SMILES
C1C2CC3CC(C2)(CC1C3=O)CO
InChI
InChI=1S/C11H16O2/c12-6-11-3-7-1-8(4-11)10(13)9(2-7)5-11/h7-9,12H,1-6H2
InChIKey
ORLCIDAOJDSXNX-UHFFFAOYSA-N
Synonyms
1-Hydroxymethyl-4-oxoadamantane 5-(Hydroxymethyl)adamantan-2-one MFCD18909756 SCHEMBL5090033 AB91850

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.08
TPSA
37.3

LogP / Solubility

WLOGP
1.37
MLOGP
1.21
XLogP3
0.8
Consensus LogP
1.13
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.09
Class (SILICOS-IT)
Moderately 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)
-2.84

Drug-likeness / Medicinal Chemistry

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

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