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CAS 124817-74-9 Seco-neokadsuranic acid A molecular structure lightbox
CAS RN: 124817-74-9

Seco-neokadsuranic acid A

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Batchno.20250223 5mg Out of stock Inquiry
  • Product code: starshine_CAS124817-74-9
  • Purity/Analytical Methods: >99.0%
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124817-74-9 / (E)-6-[8-(2-carboxyethyl)-4a,8-dimethyl-1-methylidene-7-prop-1-en-2-yl-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid

Standard CAS: 124817-74-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
124817-74-9
Multi CAS
No
Molecular Formula
C30H44O4
Molecular Weight
468.700000
Exact Mass
468.323960
SMILES
CC(CC/C=C(\C)/C(=O)O)C1CCC2(C3CCC(C(C3=CC2C1=C)(C)CCC(=O)O)C(=C)C)C
InChI
InChI=1S/C30H44O4/c1-18(2)23-11-12-24-26(29(23,6)16-14-27(31)32)17-25-21(5)22(13-15-30(24,25)7)19(3)9-8-10-20(4)28(33)34/h10,17,19,22-25H,1,5,8-9,11-16H2,2-4,6-7H3,(H,31,32)(H,33,34)/b20-10+
InChIKey
GXLUGCOZQDLXAJ-KEBDBYFISA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.67
Rotatable bonds
9
H-bond acceptors
2
H-bond donors
2
Molar refractivity
137.34
TPSA
74.6

LogP / Solubility

WLOGP
7.44
MLOGP
6.58
XLogP3
7.3
Consensus LogP
7.11
Log S (ESOL)
-6.84
Class (ESOL)
Insoluble
Log S (Ali)
-8.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.96
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)
-0.3

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
6

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