CAS RN: 126643-37-6
KT5823
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- Product code: starshine_CAS126643-37-6
- Purity/Analytical Methods: >99.0%
126643-37-6 / methyl (15S,16R,18R)-16-methoxy-4,15-dimethyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylate
Basic Information
CAS
126643-37-6
Multi CAS
No
Molecular Formula
C29H25N3O5
Molecular Weight
495.500000
Exact Mass
495.179421
SMILES
C[C@@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CN(C6=O)C)(C(=O)OC)OC
InChI
InChI=1S/C29H25N3O5/c1-28-29(36-4,27(34)35-3)13-20(37-28)31-18-11-7-5-9-15(18)22-23-17(14-30(2)26(23)33)21-16-10-6-8-12-19(16)32(28)25(21)24(22)31/h5-12,20H,13-14H2,1-4H3/t20-,28+,29+/m1/s1
InChIKey
QTYMDECKVKSGSM-YMUMJAELSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
20
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
7
Molar refractivity
138.39
TPSA
74.93
LogP / Solubility
WLOGP
4.65
MLOGP
4.13
XLogP3
3.5
Consensus LogP
4.09
Log S (ESOL)
-6.11
Class (ESOL)
Insoluble
Log S (Ali)
-6.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.98
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10
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- Product Code: starshine_CAS126651-85-2
- Purity/Analytical method: >99.0%
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