CAS RN: 88-84-6
GUAIENE
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS88-84-6
- Purity/Analytical Methods: >99.0%
88-84-6 / 1,4-dimethyl-7-propan-2-ylidene-2,3,4,5,6,8-hexahydro-1H-azulene
Basic Information
CAS
88-84-6
Multi CAS
Yes
Molecular Formula
C15H24
Molecular Weight
204.350000
Exact Mass
204.187801
InChI
InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-12H,5-9H2,1-4H3
InChIKey
GIBQERSGRNPMEH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.73
Molar refractivity
66.81
TPSA
0.0000
LogP / Solubility
WLOGP
4.87
MLOGP
4.29
XLogP3
4.1
Consensus LogP
4.42
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.03
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)
-0.51
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
