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CAS 552-02-3 [1aR-(1aalpha,4beta,4abeta,7alpha,7abeta,7balpha)]-decahydro-1,1,4,7-tetramethyl-1H-cycloprop[e]azulen-4-ol molecular structure lightbox
CAS RN: 552-02-3

[1aR-(1aalpha,4beta,4abeta,7alpha,7abeta,7balpha)]-decahydro-1,1,4,7-tetramethyl-1H-cycloprop[e]azulen-4-ol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250207 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS552-02-3
  • Purity/Analytical Methods: >99.0%
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552-02-3 / (1aR,4S,4aS,7R,7aS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol

Standard CAS: 552-02-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
552-02-3
Multi CAS
Yes
Molecular Formula
C15H26O
Molecular Weight
222.370000
Exact Mass
222.198365
InChI
InChI=1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3/t9-,10+,11-,12-,13?,15+/m1/s1
InChIKey
AYXPYQRXGNDJFU-OMDCQRFSSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
66
TPSA
20.23

LogP / Solubility

WLOGP
3.47
MLOGP
3.05
XLogP3
3.7
Consensus LogP
3.41
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
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)
-1.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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