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CAS 63399-38-2 Alepterolic acid molecular structure lightbox
CAS RN: 63399-38-2

Alepterolic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250522 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS63399-38-2
  • Purity/Analytical Methods: >99.0%
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63399-38-2 / (E)-5-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid

Standard CAS: 63399-38-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
63399-38-2
Multi CAS
Yes
Molecular Formula
C20H32O3
Molecular Weight
320.500000
Exact Mass
320.235145
InChI
InChI=1S/C20H32O3/c1-13(12-18(22)23)6-8-15-14(2)7-9-16-19(3,4)17(21)10-11-20(15,16)5/h12,15-17,21H,2,6-11H2,1,3-5H3,(H,22,23)/b13-12+/t15-,16-,17-,20+/m0/s1
InChIKey
LNWOKEZJIRLIDO-ZJGHDVHGSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.75
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
93.11
TPSA
57.53

LogP / Solubility

WLOGP
4.57
MLOGP
4.03
XLogP3
4.7
Consensus LogP
4.43
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.01
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)
-1.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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