CAS RN: 570403-17-7
Avatrombopag hydrochloride
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS570403-17-7
- Purity/Analytical Methods: >99.0%
570403-17-7 / 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;hydrochloride
Basic Information
CAS
570403-17-7
Multi CAS
No
Molecular Formula
C29H35CL3N6O3S2
Molecular Weight
686.100000
Exact Mass
684.127764
InChI
InChI=1S/C29H34Cl2N6O3S2.ClH/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;/h14-18,21H,1-13H2,(H,39,40)(H,33,34,38);1H
InChIKey
JSHJSCRYBTVFTI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
16
Fraction Csp3
0.52
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
2
Molar refractivity
178.12
TPSA
101.9
LogP / Solubility
WLOGP
7
MLOGP
6.22
XLogP3
7
Consensus LogP
6.74
Log S (ESOL)
-8.32
Class (ESOL)
Insoluble
Log S (Ali)
-10.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.77
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.93
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
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