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CAS 96850-30-5 MAOECRYSTAL A molecular structure lightbox
CAS RN: 96850-30-5

MAOECRYSTAL A

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  • Product code: starshine_CAS96850-30-5
  • Purity/Analytical Methods: >99.0%
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96850-30-5 / (10-hydroxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-7-yl) acetate

Standard CAS: 96850-30-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
96850-30-5
Multi CAS
Yes
Molecular Formula
C22H28O6
Molecular Weight
388.500000
Exact Mass
388.188589
InChI
InChI=1S/C22H28O6/c1-10-12-5-6-13-21(8-12,19(10)28-11(2)23)18(26)16(25)17-20(3,4)15-7-14(24)22(13,17)9-27-15/h12-13,15-17,19,25H,1,5-9H2,2-4H3
InChIKey
DCULYKVTBAXAER-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.77
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
1
Molar refractivity
98.04
TPSA
89.9

LogP / Solubility

WLOGP
1.83
MLOGP
1.64
XLogP3
0.9
Consensus LogP
1.46
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.83
Class (SILICOS-IT)
Poorly 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)
-3.79

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
10

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