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CAS 39750-93-1 2-ADAMANTANECARBOXZALDEHYDE molecular structure lightbox
CAS RN: 39750-93-1

2-ADAMANTANECARBOXZALDEHYDE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260128 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: LINA926621
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39750-93-1 / adamantane-2-carbaldehyde

Standard CAS: 39750-93-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
39750-93-1
Multi CAS
No
Molecular Formula
C11H16O
Molecular Weight
164.240000
Exact Mass
164.120115
InChI
InChI=1S/C11H16O/c12-6-11-9-2-7-1-8(4-9)5-10(11)3-7/h6-11H,1-5H2
InChIKey
VGBBJZYOAOCLLS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
46.6
TPSA
17.07

LogP / Solubility

WLOGP
2.26
MLOGP
1.98
XLogP3
2.8
Consensus LogP
2.35
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
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)
-2.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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