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CAS 22350-43-2 Isotachysterol3 molecular structure lightbox
CAS RN: 22350-43-2

Isotachysterol3

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251205 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS22350-43-2
  • Purity/Analytical Methods: >99.0%
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22350-43-2 / (1S)-3-[(E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-3-en-1-ol

Standard CAS: 22350-43-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22350-43-2
Multi CAS
No
Molecular Formula
C27H44O
Molecular Weight
384.600000
Exact Mass
384.339216
SMILES
CC1=C(C[C@H](CC1)O)/C=C/C2=C3CC[C@@H]([C@]3(CCC2)C)[C@H](C)CCCC(C)C
InChI
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-25,28H,6-11,14-18H2,1-5H3/b13-12+/t21-,24+,25-,27-/m1/s1
InChIKey
ZPZNWLRQHDLNNV-QVEMQNNUSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.78
Rotatable bonds
7
H-bond acceptors
1
H-bond donors
1
Molar refractivity
121.26
TPSA
20.23

LogP / Solubility

WLOGP
7.76
MLOGP
6.85
XLogP3
7.4
Consensus LogP
7.34
Log S (ESOL)
-6.65
Class (ESOL)
Insoluble
Log S (Ali)
-8.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.44
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
0.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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