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CAS 6750-60-3 SPATHULENOL molecular structure lightbox
CAS RN: 6750-60-3

SPATHULENOL

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  • Product code: starshine_CAS6750-60-3
  • Purity/Analytical Methods: >99.0%
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6750-60-3 / (1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-ol

Standard CAS: 6750-60-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
6750-60-3
Multi CAS
Yes
Molecular Formula
C15H24O
Molecular Weight
220.350000
Exact Mass
220.182715
InChI
InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15-/m0/s1
InChIKey
FRMCCTDTYSRUBE-BGPZULBFSA-N

Physical Properties

Boiling Point
296.00 to 298.00 °C. @ 760.00 mm Hg

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.87
H-bond acceptors
1
H-bond donors
1
Molar refractivity
65.97
TPSA
20.23

LogP / Solubility

WLOGP
3.39
MLOGP
2.98
XLogP3
3.1
Consensus LogP
3.16
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
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)
-1.66

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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