CAS RN: 1597402-27-1
JPH203 HCl
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3 package records1 with current stock2 grade groups
- Product code: starshine_CAS1597402-27-1
- Purity/Analytical Methods: >99.0%
1597402-27-1 / (2S)-2-amino-3-[4-[(5-amino-2-phenyl-1,3-benzoxazol-7-yl)methoxy]-3,5-dichlorophenyl]propanoic acid;dihydrochloride
Basic Information
CAS
1597402-27-1
Multi CAS
No
Molecular Formula
C23H21Cl4N3O4
Molecular Weight
545.200000
Exact Mass
545.025667
SMILES
C1=CC=C(C=C1)C2=NC3=CC(=CC(=C3O2)COC4=C(C=C(C=C4Cl)C[C@@H](C(=O)O)N)Cl)N.Cl.Cl
InChI
InChI=1S/C23H19Cl2N3O4.2ClH/c24-16-6-12(8-18(27)23(29)30)7-17(25)21(16)31-11-14-9-15(26)10-19-20(14)32-22(28-19)13-4-2-1-3-5-13;;/h1-7,9-10,18H,8,11,26-27H2,(H,29,30);2*1H/t18-;;/m0../s1
InChIKey
MJSAOPNUSNNYQL-NTEVMMBTSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
21
Fraction Csp3
0.13
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
3
Molar refractivity
138.46
TPSA
124.6
LogP / Solubility
WLOGP
5.76
MLOGP
5.11
XLogP3
5.76
Consensus LogP
5.54
Log S (ESOL)
-6.84
Class (ESOL)
Insoluble
Log S (Ali)
-8.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.83
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)
-1.96
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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- Product Code: starshine_CAS1597407-59-4
- Purity/Analytical method: >99.0%
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