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CAS 167496-73-3 Pentacyclo[4.2.0.02,5.03,8.04,7]octanemethanol, 4-fluoro- (9CI) molecular structure lightbox
CAS RN: 167496-73-3

Pentacyclo[4.2.0.02,5.03,8.04,7]octanemethanol, 4-fluoro- (9CI)

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2 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250918 1g Out of stock Inquiry
Batchno.20251126 250mg Out of stock Inquiry
  • Product code: starshine_CAS167496-73-3
  • Purity/Analytical Methods: >99.0%
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167496-73-3 / (4-fluorocuban-1-yl)methanol

Standard CAS: 167496-73-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
167496-73-3
Multi CAS
No
Molecular Formula
C9H9FO
Molecular Weight
152.160000
Exact Mass
152.063743
SMILES
C(C12C3C4C1C5C2C3C45F)O
InChI
InChI=1S/C9H9FO/c10-9-5-2-6(9)4-7(9)3(5)8(2,4)1-11/h2-7,11H,1H2
InChIKey
ZDTXBKWQVYSGMZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
34.3
TPSA
20.23

LogP / Solubility

WLOGP
0.44
MLOGP
0.38
XLogP3
0.3
Consensus LogP
0.37
Log S (ESOL)
-0.99
Class (ESOL)
Very soluble
Log S (Ali)
-1.12
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.13
Class (SILICOS-IT)
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)
-3.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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