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CAS 18296-45-2 didrovaltrate molecular structure lightbox
CAS RN: 18296-45-2

didrovaltrate

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  • Product code: starshine_CAS18296-45-2
  • Purity/Analytical Methods: >99.0%
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18296-45-2 / [(1S,4aS,6S,7R,7aS)-6-acetyloxy-1-(3-methylbutanoyloxy)spiro[4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate

Standard CAS: 18296-45-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18296-45-2
Multi CAS
No
Molecular Formula
C22H32O8
Molecular Weight
424.500000
Exact Mass
424.209718
SMILES
CC(C)CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@]23CO3)OC(=O)C)OC(=O)CC(C)C
InChI
InChI=1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1
InChIKey
PHHROXLDZHUIGO-PNBTUHDLSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.77
Rotatable bonds
8
H-bond acceptors
8
Molar refractivity
104.75
TPSA
100.66

LogP / Solubility

WLOGP
2.74
MLOGP
2.44
XLogP3
2.3
Consensus LogP
2.49
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.66
Class (SILICOS-IT)
Slightly 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
Yes
Log Kp (skin permeation)
-3.36

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
6

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