CAS RN: 3564-28-1
Palatine Chrome Green
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- Product code: ICTP0594
3564-28-1 / disodium;5-amino-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
Basic Information
CAS
3564-28-1
Multi CAS
Yes
Molecular Formula
C16H10N4NA2O10S2
Molecular Weight
528.400000
Exact Mass
527.963373
InChI
InChI=1S/C16H12N4O10S2.2Na/c17-10-6-9(31(25,26)27)3-7-4-13(32(28,29)30)15(16(22)14(7)10)19-18-11-5-8(20(23)24)1-2-12(11)21;;/h1-6,21-22H,17H2,(H,25,26,27)(H,28,29,30);;/q;2*+1/p-2
InChIKey
ZJFCBBBAQGUBFR-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
16
Rotatable bonds
5
H-bond acceptors
13
H-bond donors
3
Molar refractivity
104.89
TPSA
248.74
LogP / Solubility
WLOGP
-4.03
MLOGP
-3.5
XLogP3
-4.03
Consensus LogP
-3.85
Log S (ESOL)
-0.6
Class (ESOL)
Very soluble
Log S (Ali)
-0.99
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.35
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.8
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
