CAS RN: 74397-12-9
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- Product code: starshine_CAS74397-12-9
- Purity/Analytical Methods: >99.0%
74397-12-9 / 7-[3-hydroxy-2-(3-hydroxy-5-methylnon-1-enyl)-5-oxocyclopentyl]hept-2-enoic acid
Basic Information
CAS
74397-12-9
Multi CAS
Yes
Molecular Formula
C22H36O5
Molecular Weight
380.500000
Exact Mass
380.256274
InChI
InChI=1S/C22H36O5/c1-3-4-9-16(2)14-17(23)12-13-19-18(20(24)15-21(19)25)10-7-5-6-8-11-22(26)27/h8,11-13,16-19,21,23,25H,3-7,9-10,14-15H2,1-2H3,(H,26,27)/b11-8+,13-12+/t16-,17+,18+,19+,21+/m0/s1
InChIKey
OJZYRQPMEIEQFC-UAWLTFRCSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Fraction Csp3
0.73
Rotatable bonds
13
H-bond acceptors
4
H-bond donors
3
Molar refractivity
106.31
TPSA
94.83
LogP / Solubility
WLOGP
3.89
MLOGP
3.44
XLogP3
4.1
Consensus LogP
3.81
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.92
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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