CAS RN: 300809-10-3
2,6-dichlorobenzyl 1-methyl-1H-tetraazol-5-yl sulfide
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: starshine_CAS300809-10-3
- Purity/Analytical Methods: >99.0%
300809-10-3 / 5-[(2,6-dichlorophenyl)methylsulfanyl]-1-methyltetrazole
Basic Information
CAS
300809-10-3
Multi CAS
No
Molecular Formula
C9H8CL2N4S
Molecular Weight
275.160000
Exact Mass
273.984673
InChI
InChI=1S/C9H8Cl2N4S/c1-15-9(12-13-14-15)16-5-6-7(10)3-2-4-8(6)11/h2-4H,5H2,1H3
InChIKey
AMQOBBXRFDBQIJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
64.82
TPSA
43.6
LogP / Solubility
WLOGP
2.81
MLOGP
2.48
XLogP3
2.9
Consensus LogP
2.73
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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