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CAS 30189-85-6 PPA-904 molecular structure lightbox
CAS RN: 30189-85-6

PPA-904

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260316 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS30189-85-6
  • Purity/Analytical Methods: >99.0%
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30189-85-6 / dibutyl-[7-(dibutylamino)phenothiazin-3-ylidene]azanium bromide

Standard CAS: 30189-85-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
30189-85-6
Multi CAS
No
Molecular Formula
BC28H42Rn3S
Molecular Weight
532.600000
Exact Mass
531.228280
InChI
InChI=1S/C28H42N3S.BrH/c1-5-9-17-30(18-10-6-2)23-13-15-25-27(21-23)32-28-22-24(14-16-26(28)29-25)31(19-11-7-3)20-12-8-4;/h13-16,21-22H,5-12,17-20H2,1-4H3;1H/q+1;/p-1
InChIKey
LLMPBOPIZQTTLB-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
14
Fraction Csp3
0.57
Rotatable bonds
13
H-bond acceptors
3
Molar refractivity
143.09
TPSA
19.14

LogP / Solubility

WLOGP
4.18
MLOGP
3.72
XLogP3
4.18
Consensus LogP
4.03
Log S (ESOL)
-5.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.15
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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