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CAS 1330264-23-7 Adapalene-d6 Methyl Ester molecular structure lightbox
CAS RN: 1330264-23-7

Adapalene-d6 Methyl Ester

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250907 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1330264-23-7
  • Purity/Analytical Methods: >99.0%
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1330264-23-7 / trideuteriomethyl 6-[3-(1-adamantyl)-4-(trideuteriomethoxy)phenyl]naphthalene-2-carboxylate

Standard CAS: 1330264-23-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1330264-23-7
Multi CAS
No
Molecular Formula
C29H30O3
Molecular Weight
432.600000
Exact Mass
432.257155
SMILES
[2H]C([2H])([2H])OC1=C(C=C(C=C1)C2=CC3=C(C=C2)C=C(C=C3)C(=O)OC([2H])([2H])[2H])C45CC6CC(C4)CC(C6)C5
InChI
InChI=1S/C29H30O3/c1-31-27-8-7-24(14-26(27)29-15-18-9-19(16-29)11-20(10-18)17-29)22-3-4-23-13-25(28(30)32-2)6-5-21(23)12-22/h3-8,12-14,18-20H,9-11,15-17H2,1-2H3/i1D3,2D3
InChIKey
PGXNMQBGOVUZNC-WFGJKAKNSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
16
Fraction Csp3
0.41
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
127.13
TPSA
35.53

LogP / Solubility

WLOGP
6.77
MLOGP
5.98
XLogP3
8
Consensus LogP
6.92
Log S (ESOL)
-6.86
Class (ESOL)
Insoluble
Log S (Ali)
-7.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.53
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5

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