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CAS 1459784-57-6 Jasminoid A molecular structure lightbox
CAS RN: 1459784-57-6

Jasminoid A

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250214 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1459784-57-6
  • Purity/Analytical Methods: >99.0%
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1459784-57-6 / (5S)-3-(3-hydroxyprop-1-en-2-yl)-4,5-dimethyl-5,6,7,8-tetrahydronaphthalen-1-ol

Standard CAS: 1459784-57-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1459784-57-6
Multi CAS
No
Molecular Formula
C15H20O2
Molecular Weight
232.320000
Exact Mass
232.146330
SMILES
C[C@H]1CCCC2=C(C=C(C(=C12)C)C(=C)CO)O
InChI
InChI=1S/C15H20O2/c1-9-5-4-6-12-14(17)7-13(10(2)8-16)11(3)15(9)12/h7,9,16-17H,2,4-6,8H2,1,3H3/t9-/m0/s1
InChIKey
WTBQXGRZSKOUQU-VIFPVBQESA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
70.32
TPSA
40.46

LogP / Solubility

WLOGP
3.15
MLOGP
2.77
XLogP3
3.8
Consensus LogP
3.24
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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