CAS RN: 677007-74-8
Avatrombopag maleate
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS677007-74-8
- Purity/Analytical Methods: >99.0%
677007-74-8 / (Z)-but-2-enedioic acid;1-[3-chloro-5-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
Basic Information
CAS
677007-74-8
Multi CAS
Yes
Molecular Formula
C33H38CL2N6O7S2
Molecular Weight
765.700000
Exact Mass
764.162045
InChI
InChI=1S/C29H34Cl2N6O3S2.C4H4O4/c30-20-15-23(41-17-20)24-27(37-12-10-35(11-13-37)21-4-2-1-3-5-21)42-29(33-24)34-26(38)19-14-22(31)25(32-16-19)36-8-6-18(7-9-36)28(39)40;5-3(6)1-2-4(7)8/h14-18,21H,1-13H2,(H,39,40)(H,33,34,38);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey
MISPBGHDNZYFNM-BTJKTKAUSA-N
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
16
Fraction Csp3
0.45
Rotatable bonds
9
H-bond acceptors
11
H-bond donors
4
Molar refractivity
195.28
TPSA
176.5
LogP / Solubility
WLOGP
6.29
MLOGP
5.61
XLogP3
6.29
Consensus LogP
6.06
Log S (ESOL)
-8.2
Class (ESOL)
Insoluble
Log S (Ali)
-10.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.94
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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