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CAS 93841-25-9 HYDROXYETHYL-p-PHENYLENEDIAMINE SULFATE molecular structure lightbox
CAS RN: 93841-25-9

HYDROXYETHYL-p-PHENYLENEDIAMINE SULFATE

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93841-25-9 / 2-(2,5-diaminophenyl)ethanol;sulfuric acid

Standard CAS: 93841-25-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
93841-25-9
Multi CAS
Yes
Molecular Formula
C8H14N2O5S
Molecular Weight
250.270000
Exact Mass
250.062343
InChI
InChI=1S/C8H12N2O.H2O4S/c9-7-1-2-8(10)6(5-7)3-4-11;1-5(2,3)4/h1-2,5,11H,3-4,9-10H2;(H2,1,2,3,4)
InChIKey
VBSLNFWECRRALP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
5
Molar refractivity
60.23
TPSA
146.87

LogP / Solubility

WLOGP
-0.27
MLOGP
-0.23
XLogP3
-0.27
Consensus LogP
-0.26
Log S (ESOL)
-1.37
Class (ESOL)
Soluble
Log S (Ali)
-1.42
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.31
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
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)
-4.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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