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CAS 69427-46-9 13-CIS-ACITRETIN molecular structure lightbox
CAS RN: 69427-46-9

13-CIS-ACITRETIN

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251110 20mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS69427-46-9
  • Purity/Analytical Methods: >99.0%
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69427-46-9 / 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid

Standard CAS: 69427-46-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
69427-46-9
Multi CAS
Yes
Molecular Formula
C21H26O3
Molecular Weight
326.400000
Exact Mass
326.188195
InChI
InChI=1S/C21H26O3/c1-14(8-7-9-15(2)12-21(22)23)10-11-19-16(3)13-20(24-6)18(5)17(19)4/h7-13H,1-6H3,(H,22,23)/b9-7+,11-10+,14-8+,15-12-
InChIKey
IHUNBGSDBOWDMA-UGOGCBOOSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
100.53
TPSA
46.53

LogP / Solubility

WLOGP
5.17
MLOGP
4.56
XLogP3
6.1
Consensus LogP
5.28
Log S (ESOL)
-4.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.79
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-1.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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