CAS RN: 8005-52-5
Direct Yellow 44
Product Availability
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3 package records0 with current stock1 grade group
- Product code: ICTS0143
8005-52-5 / disodium;2-hydroxy-5-[[4-[[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzoate
Basic Information
CAS
8005-52-5
Multi CAS
Yes
Molecular Formula
C27H20N6NA2O8S
Molecular Weight
634.500000
Exact Mass
634.085871
InChI
InChI=1S/C27H22N6O8S.2Na/c1-41-25-15-20(33-31-18-3-2-4-21(13-18)42(38,39)40)9-11-23(25)29-27(37)28-16-5-7-17(8-6-16)30-32-19-10-12-24(34)22(14-19)26(35)36;;/h2-15,34H,1H3,(H,35,36)(H2,28,29,37)(H,38,39,40);;/q;2*+1/p-2
InChIKey
PBOIUUROGJVVNC-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
24
Fraction Csp3
0.04
Rotatable bonds
9
H-bond acceptors
12
H-bond donors
3
Molar refractivity
147.27
TPSA
217.36
LogP / Solubility
WLOGP
-0.85
MLOGP
-0.69
XLogP3
-0.85
Consensus LogP
-0.8
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly 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)
-7.19
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
4.5
