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CAS 129673-90-1 (1S)-1β,8aβ-Dihydroxy-1,4-dimethyl-7-isopropylidene-1,2,3,3a,8,8a-hexahydroazulen-6(7H)-one molecular structure lightbox
CAS RN: 129673-90-1

(1S)-1β,8aβ-Dihydroxy-1,4-dimethyl-7-isopropylidene-1,2,3,3a,8,8a-hexahydroazulen-6(7H)-one

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4 package records0 with current stock1 grade group
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  • Product code: starshine_CAS129673-90-1
  • Purity/Analytical Methods: >99.0%
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129673-90-1 / (3S,3aR,8aS)-3,3a-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,4,8a-tetrahydroazulen-6-one

Standard CAS: 129673-90-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
129673-90-1
Multi CAS
No
Molecular Formula
C15H22O3
Molecular Weight
250.330000
Exact Mass
250.156895
SMILES
CC1=CC(=O)C(=C(C)C)C[C@]2([C@H]1CC[C@]2(C)O)O
InChI
InChI=1S/C15H22O3/c1-9(2)11-8-15(18)12(5-6-14(15,4)17)10(3)7-13(11)16/h7,12,17-18H,5-6,8H2,1-4H3/t12-,14-,15+/m0/s1
InChIKey
MBUWIGIPGMJVMN-AEGPPILISA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.67
H-bond acceptors
3
H-bond donors
2
Molar refractivity
70.05
TPSA
57.53

LogP / Solubility

WLOGP
2.13
MLOGP
1.88
XLogP3
1.3
Consensus LogP
1.77
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly 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)
-2.73

Drug-likeness / Medicinal Chemistry

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

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