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CAS 72890-46-1 (1s,3s,5s)-cyclohexane-1,3,5-triyltrimethanol molecular structure lightbox
CAS RN: 72890-46-1

(1s,3s,5s)-cyclohexane-1,3,5-triyltrimethanol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251230 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS72890-46-1
  • Purity/Analytical Methods: >99.0%
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72890-46-1 / [3,5-bis(hydroxymethyl)cyclohexyl]methanol

Standard CAS: 72890-46-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
72890-46-1
Multi CAS
No
Molecular Formula
C9H18O3
Molecular Weight
174.240000
Exact Mass
174.125594
InChI
InChI=1S/C9H18O3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h7-12H,1-6H2
InChIKey
GTVHYMGRLVPCJJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
45.58
TPSA
60.69

LogP / Solubility

MLOGP
-0.01
XLogP3
-0.2
Consensus LogP
-0.07
Log S (ESOL)
-0.72
Class (ESOL)
Very soluble
Log S (Ali)
-0.99
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.15
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)
-3.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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