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CAS 19888-34-7 (-)-Humulene epoxide II molecular structure lightbox
CAS RN: 19888-34-7

(-)-Humulene epoxide II

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Batchno.20260506 5mg Out of stock Inquiry
  • Product code: starshine_CAS19888-34-7
  • Purity/Analytical Methods: >99.0%
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19888-34-7 / (1R,3Z,7Z,11R)-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene

Standard CAS: 19888-34-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19888-34-7
Multi CAS
No
Molecular Formula
C15H24O
Molecular Weight
220.350000
Exact Mass
220.182715
SMILES
C/C/1=C/CC(/C=C\C[C@@]2([C@H](O2)CC1)C)(C)C
InChI
InChI=1S/C15H24O/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3
InChIKey
QTGAEXCCAPTGLB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.73
H-bond acceptors
1
Molar refractivity
68.42
TPSA
12.53

LogP / Solubility

WLOGP
4.25
MLOGP
3.74
XLogP3
3.8
Consensus LogP
3.93
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.05

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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