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CAS 17008-69-4 Bufarenogin molecular structure lightbox
CAS RN: 17008-69-4

Bufarenogin

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5 package records4 with current stock2 grade groups
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Batchno.20251024 5mg Out of stock 5-7 business days Inquiry
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  • Product code: starshine_CAS17008-69-4
  • Purity/Analytical Methods: >99.0%
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17008-69-4 / 5-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

Standard CAS: 17008-69-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17008-69-4
Multi CAS
No
Molecular Formula
C24H32O6
Molecular Weight
416.500000
Exact Mass
416.219889
SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)[C@@H]([C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O
InChI
InChI=1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19,21,25,28-29H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,19-,21+,22+,23+,24+/m1/s1
InChIKey
SOGONHOGEFLVPE-BHZHDSHXSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
3
Molar refractivity
108.69
TPSA
107.97

LogP / Solubility

WLOGP
2.39
MLOGP
2.13
XLogP3
1.7
Consensus LogP
2.07
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8

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