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CAS 2001571-40-8 eCF309 molecular structure lightbox
CAS RN: 2001571-40-8

eCF309

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260221 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2001571-40-8
  • Purity/Analytical Methods: >99.0%
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2001571-40-8 / 5-[4-amino-1-(2,2-diethoxyethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine

Standard CAS: 2001571-40-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2001571-40-8
Multi CAS
No
Molecular Formula
C18H21N7O3
Molecular Weight
383.400000
Exact Mass
383.170588
SMILES
CCOC(CN1C2=NC=NC(=C2C(=N1)C3=CC4=C(C=C3)OC(=N4)N)N)OCC
InChI
InChI=1S/C18H21N7O3/c1-3-26-13(27-4-2)8-25-17-14(16(19)21-9-22-17)15(24-25)10-5-6-12-11(7-10)23-18(20)28-12/h5-7,9,13H,3-4,8H2,1-2H3,(H2,20,23)(H2,19,21,22)
InChIKey
PSICWGWNIOOULV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
18
Fraction Csp3
0.33
Rotatable bonds
7
H-bond acceptors
10
H-bond donors
2
Molar refractivity
104.19
TPSA
140.13

LogP / Solubility

WLOGP
2.2
MLOGP
1.96
XLogP3
1.5
Consensus LogP
1.89
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
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)
-3.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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