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CAS 148044-47-7 25-Hydroxycycloart-23-en-3-one molecular structure lightbox
CAS RN: 148044-47-7

25-Hydroxycycloart-23-en-3-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250526 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS148044-47-7
  • Purity/Analytical Methods: >99.0%
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148044-47-7 / (1S,3R,8R,11S,12S,15R,16R)-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one

Standard CAS: 148044-47-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
148044-47-7
Multi CAS
No
Molecular Formula
C30H48O2
Molecular Weight
440.700000
Exact Mass
440.365431
SMILES
C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C
InChI
InChI=1S/C30H48O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h8,14,20-23,32H,9-13,15-19H2,1-7H3/b14-8+/t20-,21-,22+,23+,27-,28+,29-,30+/m1/s1
InChIKey
FQNGHHPZIYLPNI-DYWBVCMMSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.9
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
131.11
TPSA
37.3

LogP / Solubility

WLOGP
7.35
MLOGP
6.5
XLogP3
7.6
Consensus LogP
7.15
Log S (ESOL)
-6.94
Class (ESOL)
Insoluble
Log S (Ali)
-8.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.1
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5

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