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CAS 64309-05-3 SANPAH molecular structure lightbox
CAS RN: 64309-05-3

SANPAH

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260130 100mg In stock Inquiry
Batchno.20260417 25mg In stock Inquiry
  • Product code: ICTA3318
  • Purity/Analytical Methods: >95.0%(HPLC)
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64309-05-3 / (2,5-dioxopyrrolidin-1-yl) 6-(4-azido-2-nitroanilino)hexanoate

Standard CAS: 64309-05-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
64309-05-3
Multi CAS
Yes
Molecular Formula
C16H18N6O6
Molecular Weight
390.350000
Exact Mass
390.128782
InChI
InChI=1S/C16H18N6O6/c17-20-19-11-5-6-12(13(10-11)22(26)27)18-9-3-1-2-4-16(25)28-21-14(23)7-8-15(21)24/h5-6,10,18H,1-4,7-9H2
InChIKey
NGXDNMNOQDVTRL-UHFFFAOYSA-N

Physical Properties

Physical Description
Red-brown or light orange powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
1
Molar refractivity
96.04
TPSA
167.61

LogP / Solubility

WLOGP
3.12
MLOGP
2.77
XLogP3
3.2
Consensus LogP
3.03
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.98
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
Yes
Log Kp (skin permeation)
-2.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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