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CAS 209734-74-7 5-ROX, SE molecular structure lightbox
CAS RN: 209734-74-7

5-ROX, SE

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Batchno.20251019 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS209734-74-7
  • Purity/Analytical Methods: >99.0%
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209734-74-7 / 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate

Standard CAS: 209734-74-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
209734-74-7
Multi CAS
No
Molecular Formula
C37H33N3O7
Molecular Weight
631.700000
Exact Mass
631.231850
SMILES
C1CC2=CC3=C(C4=C2N(C1)CCC4)OC5=C6CCC[N+]7=C6C(=CC5=C3C8=C(C=C(C=C8)C(=O)ON9C(=O)CCC9=O)C(=O)[O-])CCC7
InChI
InChI=1S/C37H33N3O7/c41-29-11-12-30(42)40(29)47-37(45)22-9-10-23(26(19-22)36(43)44)31-27-17-20-5-1-13-38-15-3-7-24(32(20)38)34(27)46-35-25-8-4-16-39-14-2-6-21(33(25)39)18-28(31)35/h9-10,17-19H,1-8,11-16H2
InChIKey
BTTBJYLMDASSAS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
18
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
8
Molar refractivity
167.56
TPSA
119.29

LogP / Solubility

WLOGP
1.71
MLOGP
1.55
XLogP3
3.9
Consensus LogP
2.39
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.66
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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