CAS RN: 1978336-61-6
GB 1107)
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4 package records0 with current stock2 grade groups
- Product code: starshine_CAS1978336-61-6
- Purity/Analytical Methods: >99.0%
1978336-61-6 / (2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
Basic Information
CAS
1978336-61-6
Multi CAS
No
Molecular Formula
C20H16Cl2F3N3O4S
Molecular Weight
522.300000
Exact Mass
521.019067
SMILES
C1=CC(=C(C=C1S[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)N3C=C(N=N3)C4=CC(=C(C(=C4)F)F)F)O)Cl)Cl
InChI
InChI=1S/C20H16Cl2F3N3O4S/c21-10-2-1-9(5-11(10)22)33-20-19(31)17(18(30)15(7-29)32-20)28-6-14(26-27-28)8-3-12(23)16(25)13(24)4-8/h1-6,15,17-20,29-31H,7H2/t15-,17+,18+,19-,20-/m1/s1
InChIKey
CSGJIUAIYDKFPC-DABHTEOTSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
17
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
3
Molar refractivity
114.45
TPSA
100.63
LogP / Solubility
WLOGP
3.44
MLOGP
3.07
XLogP3
3.6
Consensus LogP
3.37
Log S (ESOL)
-5.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.51
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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