CAS RN: 875915-78-9
isofetamid
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS875915-78-9
- Purity/Analytical Methods: >99.0%
875915-78-9 / 3-methyl-N-[2-methyl-1-(2-methyl-4-propan-2-yloxyphenyl)-1-oxopropan-2-yl]thiophene-2-carboxamide
Basic Information
CAS
875915-78-9
Multi CAS
No
Molecular Formula
C20H25NO3S
Molecular Weight
359.500000
Exact Mass
359.155515
InChI
InChI=1S/C20H25NO3S/c1-12(2)24-15-7-8-16(14(4)11-15)18(22)20(5,6)21-19(23)17-13(3)9-10-25-17/h7-12H,1-6H3,(H,21,23)
InChIKey
WMKZDPFZIZQROT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
11
Fraction Csp3
0.4
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
101.87
TPSA
55.4
LogP / Solubility
WLOGP
4.54
MLOGP
4.02
XLogP3
4.7
Consensus LogP
4.42
Log S (ESOL)
-4.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.49
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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