CAS RN: 21302-79-4
ceanothic acid
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS21302-79-4
- Purity/Analytical Methods: >99.0%
21302-79-4 / (1R,2R,5S,8R,9R,10R,13R,14R,15R,16S,18R)-16-hydroxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5,15-dicarboxylic acid
Basic Information
CAS
21302-79-4
Multi CAS
No
Molecular Formula
C30H46O5
Molecular Weight
486.700000
Exact Mass
486.334525
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@H]([C@@H](C5(C)C)O)C(=O)O)C)C)C(=O)O
InChI
InChI=1S/C30H46O5/c1-16(2)17-10-13-30(25(34)35)15-14-27(5)18(21(17)30)8-9-20-28(27,6)12-11-19-26(3,4)23(31)22(24(32)33)29(19,20)7/h17-23,31H,1,8-15H2,2-7H3,(H,32,33)(H,34,35)/t17-,18+,19-,20-,21+,22+,23-,27+,28+,29-,30-/m0/s1
InChIKey
WLCHQSHZHFLMJH-VILVJDKQSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Fraction Csp3
0.87
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
134.5
TPSA
94.83
LogP / Solubility
WLOGP
6.01
MLOGP
5.32
XLogP3
7.6
Consensus LogP
6.31
Log S (ESOL)
-6.45
Class (ESOL)
Insoluble
Log S (Ali)
-7.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.17
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.42
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
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- CAS RN: 21306-65-0
- Product Code: starshine_CAS21306-65-0
- Purity/Analytical method: >99.0%
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