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CAS 144446-23-1 Beta-Aflatrem molecular structure lightbox
CAS RN: 144446-23-1

Beta-Aflatrem

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250624 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS144446-23-1
  • Purity/Analytical Methods: >99.0%
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144446-23-1 / (1S,4R,5S,16S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-11-(2-methylbut-3-en-2-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one

Standard CAS: 144446-23-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
144446-23-1
Multi CAS
No
Molecular Formula
C32H39NO4
Molecular Weight
501.700000
Exact Mass
501.287909
SMILES
C[C@]12CC[C@]34C(=CC(=O)[C@H](O3)C(O4)(C)C)[C@@]1(CC[C@@H]5[C@@]2(C6=C(C5)C7=C(N6)C=CC(=C7)C(C)(C)C=C)C)O
InChI
InChI=1S/C32H39NO4/c1-8-27(2,3)18-9-10-22-20(15-18)21-16-19-11-12-31(35)24-17-23(34)26-28(4,5)37-32(24,36-26)14-13-29(31,6)30(19,7)25(21)33-22/h8-10,15,17,19,26,33,35H,1,11-14,16H2,2-7H3/t19-,26-,29+,30+,31+,32-/m0/s1
InChIKey
ONMXSHAELZXSPO-SDPXOEJRSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
9
Fraction Csp3
0.59
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
143.45
TPSA
71.55

LogP / Solubility

WLOGP
5.79
MLOGP
5.13
XLogP3
5.1
Consensus LogP
5.34
Log S (ESOL)
-6.64
Class (ESOL)
Insoluble
Log S (Ali)
-7.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.96
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.67

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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