CAS RN: 1591732-98-7
2,5-bis(3-(ethylthio)propoxy)terephthalohydrazide
Product Availability
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2 package records2 with current stock1 grade group
- Product code: LINB887576
1591732-98-7 / 2,5-bis(3-ethylsulfanylpropoxy)benzene-1,4-dicarbohydrazide
Basic Information
CAS
1591732-98-7
Multi CAS
No
Molecular Formula
C18H30N4O4S2
Molecular Weight
430.600000
Exact Mass
430.170848
SMILES
CCSCCCOC1=CC(=C(C=C1C(=O)NN)OCCCSCC)C(=O)NN
InChI
InChI=1S/C18H30N4O4S2/c1-3-27-9-5-7-25-15-11-14(18(24)22-20)16(12-13(15)17(23)21-19)26-8-6-10-28-4-2/h11-12H,3-10,19-20H2,1-2H3,(H,21,23)(H,22,24)
InChIKey
NLNZIPCPNKPHOK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
14
H-bond acceptors
8
H-bond donors
4
Molar refractivity
115.97
TPSA
128.7
LogP / Solubility
WLOGP
1.94
MLOGP
1.73
XLogP3
1.7
Consensus LogP
1.79
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.75
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.97
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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