CAS RN: 849773-63-3
ARP 101
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS849773-63-3
- Purity/Analytical Methods: >99.0%
849773-63-3 / (2R)-N-hydroxy-3-methyl-2-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]butanamide
Basic Information
CAS
849773-63-3
Multi CAS
Yes
Molecular Formula
C20H26N2O5S
Molecular Weight
406.500000
Exact Mass
406.156243
InChI
InChI=1S/C20H26N2O5S/c1-14(2)19(20(23)21-24)22(27-15(3)4)28(25,26)18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-15,19,24H,1-4H3,(H,21,23)/t19-/m1/s1
InChIKey
DGZZVIWCMGVHGV-LJQANCHMSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
2
Molar refractivity
105.68
TPSA
95.94
LogP / Solubility
WLOGP
3.21
MLOGP
2.85
XLogP3
3.8
Consensus LogP
3.29
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.93
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
Yes
Log Kp (skin permeation)
-2.92
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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