CAS RN: 1934-20-9
Crocein Orange G
Product Availability
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6 package records5 with current stock2 grade groups
- Product code: ICTC0951
1934-20-9 / sodium 6-hydroxy-5-phenyldiazenylnaphthalene-2-sulfonate
Basic Information
CAS
1934-20-9
Multi CAS
No
Molecular Formula
C16H11N2NaO4S
Molecular Weight
350.300000
Exact Mass
350.033722
SMILES
C1=CC=C(C=C1)N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)[O-])O.[Na+]
InChI
InChI=1S/C16H12N2O4S.Na/c19-15-9-6-11-10-13(23(20,21)22)7-8-14(11)16(15)18-17-12-4-2-1-3-5-12;/h1-10,19H,(H,20,21,22);/q;+1/p-1
InChIKey
YOCIQNIEQYCORH-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
16
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
84.19
TPSA
102.15
LogP / Solubility
WLOGP
0.87
MLOGP
0.78
XLogP3
0.87
Consensus LogP
0.84
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.06
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.02
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
