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CAS 3801-06-7 Eflone molecular structure lightbox
CAS RN: 3801-06-7

Eflone

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3 package records3 with current stock2 grade groups
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  • Product code: starshine_CAS3801-06-7
  • Purity/Analytical Methods: >99.0%
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3801-06-7 / [(6S,9R,17R)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate

Standard CAS: 3801-06-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3801-06-7
Multi CAS
Yes
Molecular Formula
C24FH31O5
Molecular Weight
418.500000
Exact Mass
418.215552
InChI
InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17?,19?,20?,21?,22?,23-,24-/m0/s1
InChIKey
YRFXGQHBPBMFHW-QVVVBGRGSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
108.08
TPSA
80.67

LogP / Solubility

WLOGP
3.49
MLOGP
3.1
XLogP3
2.6
Consensus LogP
3.06
Log S (ESOL)
-4.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
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)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
7

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