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CAS 16982-01-7 Iso-cuparenal molecular structure lightbox
CAS RN: 16982-01-7

Iso-cuparenal

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250511 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS16982-01-7
  • Purity/Analytical Methods: >99.0%
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16982-01-7 / 4-[(1R)-1,2,2-trimethylcyclopentyl]benzaldehyde

Standard CAS: 16982-01-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16982-01-7
Multi CAS
No
Molecular Formula
C15H20O
Molecular Weight
216.320000
Exact Mass
216.151415
SMILES
C[C@]1(CCCC1(C)C)C2=CC=C(C=C2)C=O
InChI
InChI=1S/C15H20O/c1-14(2)9-4-10-15(14,3)13-7-5-12(11-16)6-8-13/h5-8,11H,4,9-10H2,1-3H3/t15-/m0/s1
InChIKey
KJYANGWERYBSJY-HNNXBMFYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
66.81
TPSA
17.07

LogP / Solubility

WLOGP
3.97
MLOGP
3.49
XLogP3
4.6
Consensus LogP
4.02
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.22

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
2

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