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CAS 1149-99-1 illudin S molecular structure lightbox
CAS RN: 1149-99-1

illudin S

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Batchno.20250507 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1149-99-1
  • Purity/Analytical Methods: >99.0%
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1149-99-1 / (1R,2S,5R)-1,5-dihydroxy-2-(hydroxymethyl)-2,5,7-trimethylspiro[1H-indene-6,1'-cyclopropane]-4-one

NSC626369 | Neuro_000256 | 1,5-dihydroxy-2-(hydroxymethyl)-2,5,7-trimethylspiro[1H-indene-6,1'-cyclopropane]-4-one

Standard CAS: 1149-99-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1149-99-1
Multi CAS
Yes
Molecular Formula
C15H20O4
Molecular Weight
264.320000
Exact Mass
264.136159
SMILES
CC1=C2[C@H]([C@](C=C2C(=O)[C@](C13CC3)(C)O)(C)CO)O
InChI
InChI=1S/C15H20O4/c1-8-10-9(6-13(2,7-16)12(10)18)11(17)14(3,19)15(8)4-5-15/h6,12,16,18-19H,4-5,7H2,1-3H3/t12-,13+,14+/m1/s1
InChIKey
DDLLIYKVDWPHJI-RDBSUJKOSA-N
Synonyms
NSC626369 Neuro_000256 1,5-dihydroxy-2-(hydroxymethyl)-2,5,7-trimethylspiro[1H-indene-6,1'-cyclopropane]-4-one NCI60_008311 1,5-dihydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-spiro[1H-indene-6,1'-cyclopropane]-4-one

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
69.28
TPSA
77.76

LogP / Solubility

WLOGP
0.72
MLOGP
0.64
XLogP3
0.1
Consensus LogP
0.49
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.09
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

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