CAS RN: 96801-39-7
12-(7-NITROBENZOFURAZAN-4-YLAMINO)DODECANOIC ACID
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS96801-39-7
- Purity/Analytical Methods: >99.0%
96801-39-7 / 12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoic acid
Basic Information
CAS
96801-39-7
Multi CAS
Yes
Molecular Formula
C18H26N4O5
Molecular Weight
378.400000
Exact Mass
378.190320
InChI
InChI=1S/C18H26N4O5/c23-16(24)10-8-6-4-2-1-3-5-7-9-13-19-14-11-12-15(22(25)26)18-17(14)20-27-21-18/h11-12,19H,1-10,13H2,(H,23,24)
InChIKey
YPOHVKMXKUSZRL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
9
Fraction Csp3
0.61
Rotatable bonds
14
H-bond acceptors
7
H-bond donors
2
Molar refractivity
100.75
TPSA
131.39
LogP / Solubility
WLOGP
4.53
MLOGP
4.01
XLogP3
4.8
Consensus LogP
4.45
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.56
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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