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CAS 96850-29-2 MAOECRYSTAL B molecular structure lightbox
CAS RN: 96850-29-2

MAOECRYSTAL B

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Batchno.20251111 1mg Out of stock Inquiry
  • Product code: starshine_CAS96850-29-2
  • Purity/Analytical Methods: >99.0%
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96850-29-2 / (9,10-dihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-yl) acetate

Standard CAS: 96850-29-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
96850-29-2
Multi CAS
Yes
Molecular Formula
C22H28O6
Molecular Weight
388.500000
Exact Mass
388.188589
InChI
InChI=1S/C22H28O6/c1-11-13-5-6-14-20-10-27-22(26,21(14,9-13)18(11)28-12(2)23)17(25)16(20)19(3,4)8-7-15(20)24/h7-8,13-14,16-18,25-26H,1,5-6,9-10H2,2-4H3
InChIKey
KNRAGAKNFNKKQF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.73
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
2
Molar refractivity
98.72
TPSA
93.06

LogP / Solubility

WLOGP
1.75
MLOGP
1.56
XLogP3
1.2
Consensus LogP
1.5
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.76
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)
-3.85

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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