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CAS 884539-95-1 PX-13-17OH molecular structure lightbox
CAS RN: 884539-95-1

PX-13-17OH

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260303 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS884539-95-1
  • Purity/Analytical Methods: >99.0%
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884539-95-1 / [(1S,3aR,6E,9S,9aR,10R,11aS)-6-[[3-(dimethylamino)propyl-methylamino]methylidene]-1,5-dihydroxy-9-(methoxymethyl)-9a,11a-dimethyl-4,7-dioxo-2,3,3a,9,10,11-hexahydro-1H-indeno[4,5-h]isochromen-10-yl] acetate

Standard CAS: 884539-95-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
884539-95-1
Multi CAS
Yes
Molecular Formula
C29H42N2O8
Molecular Weight
546.700000
Exact Mass
546.294116
InChI
InChI=1S/C29H42N2O8/c1-16(32)38-19-13-28(2)18(9-10-20(28)33)22-24(19)29(3)21(15-37-7)39-27(36)17(23(29)26(35)25(22)34)14-31(6)12-8-11-30(4)5/h14,18-21,33,35H,8-13,15H2,1-7H3/b17-14+/t18-,19+,20-,21+,28-,29-/m0/s1
InChIKey
YDFKITVDFUHUQY-DATHZOKXSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Fraction Csp3
0.69
Rotatable bonds
8
H-bond acceptors
10
H-bond donors
2
Molar refractivity
142.44
TPSA
125.84

LogP / Solubility

WLOGP
2.14
MLOGP
1.92
XLogP3
1.1
Consensus LogP
1.72
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.95
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)
-4.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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