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CAS 1085703-32-7 VITAMIN CK3 molecular structure lightbox
CAS RN: 1085703-32-7

VITAMIN CK3

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Batchno.20250228 100mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1085703-32-7
  • Purity/Analytical Methods: >99.0%
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1085703-32-7 / VITAMIN CK3

Standard CAS: 1085703-32-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1085703-32-7
Multi CAS
Yes
Molecular Formula
C17H18Na2O11S
Molecular Weight
476.400000
Exact Mass
476.036521
SMILES
CC1(CC(=O)C2=CC=CC=C2C1=O)S(=O)(=O)O.C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O.[Na].[Na]
InChI
InChI=1S/C11H10O5S.C6H8O6.2Na/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13;7-1-2(8)5-3(9)4(10)6(11)12-5;;/h2-5H,6H2,1H3,(H,14,15,16);2,5,7-10H,1H2;;/t;2-,5+;;/m.0../s1
InChIKey
RXNIARIYWPFYPK-NFAFUWKUSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.35
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
5
Molar refractivity
106.44
TPSA
195.73

LogP / Solubility

WLOGP
-1.07
MLOGP
-0.91
XLogP3
-1.07
Consensus LogP
-1.02
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
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)
-6.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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