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CAS 308246-57-3 PubChem ID: 397887 molecular structure lightbox
CAS RN: 308246-57-3

PubChem ID: 397887

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250920 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS308246-57-3
  • Purity/Analytical Methods: >99.0%
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308246-57-3 / 20-[3-(2-hydroxyethylamino)propyl]-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione;hydrochloride

Standard CAS: 308246-57-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
308246-57-3
Multi CAS
Yes
Molecular Formula
C24H25CLN2O7
Molecular Weight
488.900000
Exact Mass
488.135029
InChI
InChI=1S/C24H24N2O7.ClH/c1-30-17-8-13-16(11-18(17)31-2)24(29)26(6-3-4-25-5-7-27)22-14-9-19-20(33-12-32-19)10-15(14)23(28)21(13)22;/h8-11,25,27H,3-7,12H2,1-2H3;1H
InChIKey
POXWLZDVWCKKEX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
16
Fraction Csp3
0.33
Rotatable bonds
8
H-bond acceptors
9
H-bond donors
2
Molar refractivity
128.12
TPSA
108.25

LogP / Solubility

WLOGP
2.35
MLOGP
2.1
XLogP3
2.35
Consensus LogP
2.27
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.75
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)
-4.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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