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CAS 1469493-85-3 Heishuixiecaoline A molecular structure lightbox
CAS RN: 1469493-85-3

Heishuixiecaoline A

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3 package records0 with current stock2 grade groups
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Batchno.20260326 5mg Out of stock 15 business days Inquiry
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  • Product code: starshine_CAS1469493-85-3
  • Purity/Analytical Methods: >99.0%
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1469493-85-3 / [(1S,2R,4E,8Z,10R)-8-formyl-4,11,11-trimethyl-2-bicyclo[8.1.0]undeca-4,8-dienyl] acetate

Standard CAS: 1469493-85-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1469493-85-3
Multi CAS
No
Molecular Formula
C17H24O3
Molecular Weight
276.400000
Exact Mass
276.172545
SMILES
C/C/1=C\CC/C(=C/[C@@H]2[C@@H](C2(C)C)[C@@H](C1)OC(=O)C)/C=O
InChI
InChI=1S/C17H24O3/c1-11-6-5-7-13(10-18)9-14-16(17(14,3)4)15(8-11)20-12(2)19/h6,9-10,14-16H,5,7-8H2,1-4H3/b11-6+,13-9-/t14-,15-,16-/m1/s1
InChIKey
WDPMIKJGUYMIBS-LMJWOKTQSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.65
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
78.07
TPSA
43.37

LogP / Solubility

WLOGP
3.45
MLOGP
3.04
XLogP3
2.8
Consensus LogP
3.1
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
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)
-1.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4.5

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