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CAS 1909226-00-1 BDA-366 molecular structure lightbox
CAS RN: 1909226-00-1

BDA-366

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250408 25mg In stock Inquiry
Batchno.20260222 5mg In stock Inquiry
  • Product code: starshine_CAS1909226-00-1
  • Purity/Analytical Methods: >99.0%
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1909226-00-1 / 1-[[(2S)-3-(diethylamino)-2-hydroxypropyl]amino]-4-[[(2S)-oxiran-2-yl]methylamino]anthracene-9,10-dione

Standard CAS: 1909226-00-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1909226-00-1
Multi CAS
No
Molecular Formula
C24H29N3O4
Molecular Weight
423.500000
Exact Mass
423.215806
SMILES
CCN(CC)C[C@H](CNC1=C2C(=C(C=C1)NC[C@H]3CO3)C(=O)C4=CC=CC=C4C2=O)O
InChI
InChI=1S/C24H29N3O4/c1-3-27(4-2)13-15(28)11-25-19-9-10-20(26-12-16-14-31-16)22-21(19)23(29)17-7-5-6-8-18(17)24(22)30/h5-10,15-16,25-26,28H,3-4,11-14H2,1-2H3/t15-,16-/m0/s1
InChIKey
JYOOEVFJWLBLKF-HOTGVXAUSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.42
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
3
Molar refractivity
120.26
TPSA
94.2

LogP / Solubility

WLOGP
2.39
MLOGP
2.13
XLogP3
3.8
Consensus LogP
2.77
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.59
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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