CAS RN: 1181770-72-8
EMD638683
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- Product code: starshine_CAS1181770-72-8
- Purity/Analytical Methods: >99.0%
1181770-72-8 / N'-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-2-ethyl-4-hydroxy-3-methylbenzohydrazide
EMD638683 | N'-(2-(3,5-difluorophenyl)-2-hydroxyacetyl)-2-ethyl-4-hydroxy-3-methylbenzohydrazide | N'-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-2-ethyl-4-hydroxy-3-methylbenzohydrazide
Basic Information
CAS
1181770-72-8
Multi CAS
Yes
Molecular Formula
C18H18F2N2O4
Molecular Weight
364.300000
Exact Mass
364.123463
SMILES
CCC1=C(C=CC(=C1C)O)C(=O)NNC(=O)C(C2=CC(=CC(=C2)F)F)O
InChI
InChI=1S/C18H18F2N2O4/c1-3-13-9(2)15(23)5-4-14(13)17(25)21-22-18(26)16(24)10-6-11(19)8-12(20)7-10/h4-8,16,23-24H,3H2,1-2H3,(H,21,25)(H,22,26)
InChIKey
SSNAPUUWBPZGOY-UHFFFAOYSA-N
Synonyms
EMD638683
N'-(2-(3,5-difluorophenyl)-2-hydroxyacetyl)-2-ethyl-4-hydroxy-3-methylbenzohydrazide
N'-[2-(3,5-difluorophenyl)-2-hydroxyacetyl]-2-ethyl-4-hydroxy-3-methylbenzohydrazide
EMD 638683
EMD-638683
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
4
Molar refractivity
89.15
TPSA
98.66
LogP / Solubility
WLOGP
2.04
MLOGP
1.81
XLogP3
2.8
Consensus LogP
2.22
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.2
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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