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CAS 87190-67-8 3,4,6-Tri-O-acetyl-2-deoxy-2-phthalimido-β-D-glucopyranosyl 2,2,2-Trichloroacetimidate molecular structure lightbox
CAS RN: 87190-67-8

3,4,6-Tri-O-acetyl-2-deoxy-2-phthalimido-β-D-glucopyranosyl 2,2,2-Trichloroacetimidate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251009 1mg Out of stock 15 business days Inquiry
  • Product code: ICTT2615
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87190-67-8 / [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

Standard CAS: 87190-67-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
87190-67-8
Multi CAS
Yes
Molecular Formula
C22H21CL3N2O10
Molecular Weight
579.800000
Exact Mass
578.026178
InChI
InChI=1S/C22H21Cl3N2O10/c1-9(28)33-8-14-16(34-10(2)29)17(35-11(3)30)15(20(36-14)37-21(26)22(23,24)25)27-18(31)12-6-4-5-7-13(12)19(27)32/h4-7,14-17,20,26H,8H2,1-3H3/t14-,15-,16-,17-,20+/m1/s1
InChIKey
QFMXBNNTESGIBS-RXFYRGCNSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
1
Molar refractivity
126.23
TPSA
158.59

LogP / Solubility

WLOGP
2.17
MLOGP
1.95
XLogP3
2.5
Consensus LogP
2.21
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.95
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.72

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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