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CAS 83805-11-2 FALECALCITRIOL molecular structure lightbox
CAS RN: 83805-11-2

FALECALCITRIOL

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  • Product code: starshine_CAS83805-11-2
  • Purity/Analytical Methods: >99.0%
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83805-11-2 / 5-[2-[7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

Standard CAS: 83805-11-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
83805-11-2
Multi CAS
Yes
Molecular Formula
C27F6H38O3
Molecular Weight
524.600000
Exact Mass
524.272514
InChI
InChI=1S/C27H38F6O3/c1-16(6-4-13-25(36,26(28,29)30)27(31,32)33)21-10-11-22-18(7-5-12-24(21,22)3)8-9-19-14-20(34)15-23(35)17(19)2/h8-9,16,20-23,34-36H,2,4-7,10-15H2,1,3H3/b18-8+,19-9-/t16-,20-,21-,22+,23+,24-/m1/s1
InChIKey
XPYGGHVSFMUHLH-UUSULHAXSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.78
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
124.8
TPSA
60.69

LogP / Solubility

WLOGP
6.79
MLOGP
6.01
XLogP3
6.6
Consensus LogP
6.47
Log S (ESOL)
-6.97
Class (ESOL)
Insoluble
Log S (Ali)
-8.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.43
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.1

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7

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