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CAS 5617-92-5 TRANS-CHRYSANTHEMYL ALCOHOL molecular structure lightbox
CAS RN: 5617-92-5

TRANS-CHRYSANTHEMYL ALCOHOL

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3 package records0 with current stock1 grade group
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  • Product code: starshine_CAS5617-92-5
  • Purity/Analytical Methods: >99.0%
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5617-92-5 / [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methanol

Standard CAS: 5617-92-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5617-92-5
Multi CAS
Yes
Molecular Formula
C10H18O
Molecular Weight
154.250000
Exact Mass
154.135765
InChI
InChI=1S/C10H18O/c1-7(2)5-8-9(6-11)10(8,3)4/h5,8-9,11H,6H2,1-4H3
InChIKey
HIPIENNKVJCMAP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.28
TPSA
20.23

LogP / Solubility

WLOGP
2.22
MLOGP
1.95
XLogP3
2.5
Consensus LogP
2.22
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
Class (SILICOS-IT)
Moderately 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)
-2.09

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
2.5

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