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CAS 24394-09-0 CNICIN molecular structure lightbox
CAS RN: 24394-09-0

CNICIN

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  • Product code: starshine_CAS24394-09-0
  • Purity/Analytical Methods: >99.0%
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24394-09-0 / [10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 3,4-dihydroxy-2-methylidenebutanoate

Standard CAS: 24394-09-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
24394-09-0
Multi CAS
No
Molecular Formula
C20H26O7
Molecular Weight
378.400000
Exact Mass
378.167853
SMILES
CC1=CCCC(=CC2C(C(C1)OC(=O)C(=C)C(CO)O)C(=C)C(=O)O2)CO
InChI
InChI=1S/C20H26O7/c1-11-5-4-6-14(9-21)8-17-18(13(3)20(25)27-17)16(7-11)26-19(24)12(2)15(23)10-22/h5,8,15-18,21-23H,2-4,6-7,9-10H2,1H3/b11-5+,14-8-/t15-,16-,17+,18+/m0/s1
InChIKey
ZTDFZLVUIVPZDU-QGNHJMHWSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
3
Molar refractivity
97.4
TPSA
113.29

LogP / Solubility

WLOGP
0.95
MLOGP
0.86
XLogP3
0.2
Consensus LogP
0.67
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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