CAS RN: 81104-42-9
4-(METHYLTHIO)BENZHYDRAZIDE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS81104-42-9
- Purity/Analytical Methods: >99.0%
81104-42-9 / 4-methylsulfanylbenzohydrazide
Basic Information
CAS
81104-42-9
Multi CAS
Yes
Molecular Formula
C8H10N2OS
Molecular Weight
182.250000
Exact Mass
182.051384
InChI
InChI=1S/C8H10N2OS/c1-12-7-4-2-6(3-5-7)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)
InChIKey
AHUNGRSFNOFSNE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
49.88
TPSA
55.12
LogP / Solubility
WLOGP
1.01
MLOGP
0.89
XLogP3
1.1
Consensus LogP
1
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.92
Class (SILICOS-IT)
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)
-3.11
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
1.5
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