CAS RN: 3093-35-4
Halcinonide
Product Availability
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4 package records4 with current stock2 grade groups
- Product code: ICTH1672
- Purity/Analytical Methods: >98.0%(HPLC)
3093-35-4 / 8-(2-chloroacetyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
Basic Information
CAS
3093-35-4
Multi CAS
Yes
Molecular Formula
C24H32CLFO5
Molecular Weight
455.000000
Exact Mass
454.192230
InChI
InChI=1S/C24H32ClFO5/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,26)17(28)11-22(16,4)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1
InChIKey
MUQNGPZZQDCDFT-JNQJZLCISA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
112.33
TPSA
72.83
LogP / Solubility
WLOGP
3.89
MLOGP
3.45
XLogP3
3.6
Consensus LogP
3.65
Log S (ESOL)
-4.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.09
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5
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