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CAS 87907-36-6 methyl 6-O-benzoyl-3-O-benzyl-2-(benzyloxycarbonyl)amino-2-deoxy-α-D-glucopyranoside molecular structure lightbox
CAS RN: 87907-36-6

methyl 6-O-benzoyl-3-O-benzyl-2-(benzyloxycarbonyl)amino-2-deoxy-α-D-glucopyranoside

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250829 1g In stock Shanghai, Shandong Inquiry
Batchno.20250426 5g In stock Shanghai Inquiry
  • Product code: LINO855671
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87907-36-6 / [(2R,3S,4R,5R,6S)-3-hydroxy-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl benzoate

Standard CAS: 87907-36-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
87907-36-6
Multi CAS
Yes
Molecular Formula
C29H31NO8
Molecular Weight
521.600000
Exact Mass
521.204967
InChI
InChI=1S/C29H31NO8/c1-34-28-24(30-29(33)37-18-21-13-7-3-8-14-21)26(35-17-20-11-5-2-6-12-20)25(31)23(38-28)19-36-27(32)22-15-9-4-10-16-22/h2-16,23-26,28,31H,17-19H2,1H3,(H,30,33)/t23-,24-,25-,26-,28+/m1/s1
InChIKey
MGGUAKUGDDXDFU-UMGWPWBVSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
18
Fraction Csp3
0.31
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
2
Molar refractivity
136.97
TPSA
112.55

LogP / Solubility

WLOGP
3.46
MLOGP
3.08
XLogP3
3.6
Consensus LogP
3.38
Log S (ESOL)
-4.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.12
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.45

Drug-likeness / Medicinal Chemistry

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

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