CAS RN: 78038-42-3
(S)-2-(4-NITROPHENYL)OXIRANE
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS78038-42-3
- Purity/Analytical Methods: >99.0%
78038-42-3 / 2-(4-nitrophenyl)oxirane
Basic Information
CAS
78038-42-3
Multi CAS
Yes
Molecular Formula
C8H7NO3
Molecular Weight
165.150000
Exact Mass
165.042593
InChI
InChI=1S/C8H7NO3/c10-9(11)7-3-1-6(2-4-7)8-5-12-8/h1-4,8H,5H2/t8-/m1/s1
InChIKey
YKIUTLHCSNCTDZ-MRVPVSSYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
41.79
TPSA
55.67
LogP / Solubility
WLOGP
1.67
MLOGP
1.46
XLogP3
1.2
Consensus LogP
1.44
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.36
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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