CAS RN: 1595275-71-0
SG3199
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1595275-71-0
- Purity/Analytical Methods: >99.0%
1595275-71-0 / (6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-2-methoxy-8-methyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
Basic Information
CAS
1595275-71-0
Multi CAS
No
Molecular Formula
C33H36N4O6
Molecular Weight
584.700000
Exact Mass
584.263485
SMILES
CC1=CN2[C@@H](C1)C=NC3=CC(=C(C=C3C2=O)OC)OCCCCCOC4=C(C=C5C(=C4)N=C[C@@H]6CC(=CN6C5=O)C)OC
InChI
InChI=1S/C33H36N4O6/c1-20-10-22-16-34-26-14-30(28(40-3)12-24(26)32(38)36(22)18-20)42-8-6-5-7-9-43-31-15-27-25(13-29(31)41-4)33(39)37-19-21(2)11-23(37)17-35-27/h12-19,22-23H,5-11H2,1-4H3/t22-,23-/m0/s1
InChIKey
YMTZZJOPSATRTO-GOTSBHOMSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
10
H-bond acceptors
8
Molar refractivity
163.8
TPSA
102.26
LogP / Solubility
WLOGP
6
MLOGP
5.33
XLogP3
2.8
Consensus LogP
4.71
Log S (ESOL)
-6.79
Class (ESOL)
Insoluble
Log S (Ali)
-8.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.64
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)
-2.03
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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