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CAS 72537-20-3 3,4,4aα,5,6,7,8,8a-Octahydro-3α-hydroxy-5,5,8aβ-trimethyl-2-naphthalenecarbaldehyde molecular structure lightbox
CAS RN: 72537-20-3

3,4,4aα,5,6,7,8,8a-Octahydro-3α-hydroxy-5,5,8aβ-trimethyl-2-naphthalenecarbaldehyde

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260105 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS72537-20-3
  • Purity/Analytical Methods: >99.0%
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72537-20-3 / (3R,4aS,8aR)-3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde

Standard CAS: 72537-20-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
72537-20-3
Multi CAS
Yes
Molecular Formula
C14H22O2
Molecular Weight
222.320000
Exact Mass
222.161980
InChI
InChI=1S/C14H22O2/c1-13(2)5-4-6-14(3)8-10(9-15)11(16)7-12(13)14/h8-9,11-12,16H,4-7H2,1-3H3/t11-,12+,14-/m1/s1
InChIKey
WJDOMTAMQVNRCX-MBNYWOFBSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.79
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
64
TPSA
37.3

LogP / Solubility

WLOGP
2.71
MLOGP
2.39
XLogP3
3.5
Consensus LogP
2.87
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
Class (SILICOS-IT)
Poorly 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)
-2.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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