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CAS 2089238-18-4 GR3027 molecular structure lightbox
CAS RN: 2089238-18-4

GR3027

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Batchno.20250207 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2089238-18-4
  • Purity/Analytical Methods: >99.0%
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2089238-18-4 / (3S,5S,8R,9S,10S,13S,14S,17E)-3-ethynyl-17-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Standard CAS: 2089238-18-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2089238-18-4
Multi CAS
No
Molecular Formula
C21H31NO2
Molecular Weight
329.500000
Exact Mass
329.235479
SMILES
C[C@]12CC[C@](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]\4([C@H]3CC/C4=N\O)C)(C#C)O
InChI
InChI=1S/C21H31NO2/c1-4-21(23)12-11-19(2)14(13-21)5-6-15-16-7-8-18(22-24)20(16,3)10-9-17(15)19/h1,14-17,23-24H,5-13H2,2-3H3/b22-18+/t14-,15-,16-,17-,19-,20-,21-/m0/s1
InChIKey
FFIBGVYTWNPLPN-BZLGYYABSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
94.73
TPSA
52.82

LogP / Solubility

WLOGP
4.22
MLOGP
3.73
XLogP3
3.9
Consensus LogP
3.95
Log S (ESOL)
-4.54
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.73

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
6.5

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