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CAS 13018-09-2 Torilolone molecular structure lightbox
CAS RN: 13018-09-2

Torilolone

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Batchno.20250914 5mg Out of stock Inquiry
  • Product code: starshine_CAS13018-09-2
  • Purity/Analytical Methods: >99.0%
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13018-09-2 / (5S,6R,8S,8aR)-6-hydroxy-5-(2-hydroxypropan-2-yl)-3,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one

Standard CAS: 13018-09-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13018-09-2
Multi CAS
No
Molecular Formula
C15H24O3
Molecular Weight
252.350000
Exact Mass
252.172545
SMILES
C[C@H]1C[C@H]([C@H](CC2=C(C(=O)C[C@H]12)C)C(C)(C)O)O
InChI
InChI=1S/C15H24O3/c1-8-5-14(17)12(15(3,4)18)6-11-9(2)13(16)7-10(8)11/h8,10,12,14,17-18H,5-7H2,1-4H3/t8-,10+,12-,14+/m0/s1
InChIKey
ZLDODTPRRLQGHP-LGYCOIBBSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
70.01
TPSA
57.53

LogP / Solubility

WLOGP
2.07
MLOGP
1.83
XLogP3
1.6
Consensus LogP
1.83
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
Class (SILICOS-IT)
Poorly 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)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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