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CAS 155418-97-6 4,5-Dihydroblumel A molecular structure lightbox
CAS RN: 155418-97-6

4,5-Dihydroblumel A

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  • Product code: starshine_CAS155418-97-6
  • Purity/Analytical Methods: >99.0%
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155418-97-6 / cis-(4S,5R)-4-hydroxy-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexan-1-one

Standard CAS: 155418-97-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
155418-97-6
Multi CAS
No
Molecular Formula
C13H22O3
Molecular Weight
226.310000
Exact Mass
226.156895
SMILES
C[C@@H]1CC(=O)CC([C@]1(/C=C/[C@@H](C)O)O)(C)C
InChI
InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9-10,14,16H,7-8H2,1-4H3/b6-5+/t9-,10-,13-/m1/s1
InChIKey
IHDJYDVWNNFPHR-CHESLIBASA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.77
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
62.96
TPSA
57.53

LogP / Solubility

WLOGP
1.68
MLOGP
1.48
XLogP3
0.9
Consensus LogP
1.35
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately 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)
-2.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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