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CAS 25274-27-5 (1aR)-1,1aβ,4,5,6,7,7a,7bβ-Octahydro-1,1,7β,7aβ-tetramethyl-2H-cyclopropa[a]naphthalen-2-one molecular structure lightbox
CAS RN: 25274-27-5

(1aR)-1,1aβ,4,5,6,7,7a,7bβ-Octahydro-1,1,7β,7aβ-tetramethyl-2H-cyclopropa[a]naphthalen-2-one

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  • Product code: starshine_CAS25274-27-5
  • Purity/Analytical Methods: >99.0%
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25274-27-5 / (1aR,7R,7aR,7bS)-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one

Standard CAS: 25274-27-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25274-27-5
Multi CAS
No
Molecular Formula
C15H22O
Molecular Weight
218.330000
Exact Mass
218.167065
SMILES
C[C@@H]1CCCC2=CC(=O)[C@@H]3[C@H]([C@@]12C)C3(C)C
InChI
InChI=1S/C15H22O/c1-9-6-5-7-10-8-11(16)12-13(14(12,2)3)15(9,10)4/h8-9,12-13H,5-7H2,1-4H3/t9-,12-,13+,15+/m1/s1
InChIKey
UGVIZCBJCSXBCJ-JWFUOXDNSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.8
H-bond acceptors
1
Molar refractivity
64.97
TPSA
17.07

LogP / Solubility

WLOGP
3.59
MLOGP
3.16
XLogP3
3.6
Consensus LogP
3.45
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
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)
-1.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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