![CAS 878671-98-8 Acetic acid, 2-[[5-amino-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl]thio]-, methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/878671-98-8.gif)
CAS RN: 878671-98-8
Acetic acid, 2-[[5-amino-4-(4-cyclopropyl-1-naphthalenyl)-4H-1,2,4-triazol-3-yl]thio]-, methyl ester
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS878671-98-8
- Purity/Analytical Methods: >99.0%
878671-98-8 / methyl 2-[[5-amino-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
Basic Information
CAS
878671-98-8
Multi CAS
Yes
Molecular Formula
C18H18N4O2S
Molecular Weight
354.400000
Exact Mass
354.115047
InChI
InChI=1S/C18H18N4O2S/c1-24-16(23)10-25-18-21-20-17(19)22(18)15-9-8-12(11-6-7-11)13-4-2-3-5-14(13)15/h2-5,8-9,11H,6-7,10H2,1H3,(H2,19,20)
InChIKey
CNGKUBCPRFRNDC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
15
Fraction Csp3
0.28
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
97.99
TPSA
83.03
LogP / Solubility
WLOGP
3.15
MLOGP
2.79
XLogP3
3.7
Consensus LogP
3.21
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.17
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)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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