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CAS 339-16-2 Retinoic acid, methyl ester molecular structure lightbox
CAS RN: 339-16-2

Retinoic acid, methyl ester

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251015 10mg / 25mg / 50mg Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: starshine_CAS339-16-2
  • Purity/Analytical Methods: >99.0%
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339-16-2 / methyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

Standard CAS: 339-16-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
339-16-2
Multi CAS
Yes
Molecular Formula
C21H30O2
Molecular Weight
314.500000
Exact Mass
314.224580
InChI
InChI=1S/C21H30O2/c1-16(9-7-10-17(2)15-20(22)23-6)12-13-19-18(3)11-8-14-21(19,4)5/h7,9-10,12-13,15H,8,11,14H2,1-6H3
InChIKey
SREQLAJQLXPNMC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.48
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
98.14
TPSA
26.3

LogP / Solubility

WLOGP
5.69
MLOGP
5.02
XLogP3
6.6
Consensus LogP
5.77
Log S (ESOL)
-5.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.03
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.6

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
2.5

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