CAS RN: 881179-02-8
Lith-O-Asp
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS881179-02-8
- Purity/Analytical Methods: >99.0%
881179-02-8 / (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2S)-2-amino-3-carboxypropanoyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Basic Information
CAS
881179-02-8
Multi CAS
Yes
Molecular Formula
C28H45NO6
Molecular Weight
491.700000
Exact Mass
491.324688
InChI
InChI=1S/C28H45NO6/c1-16(4-9-24(30)31)20-7-8-21-19-6-5-17-14-18(35-26(34)23(29)15-25(32)33)10-12-27(17,2)22(19)11-13-28(20,21)3/h16-23H,4-15,29H2,1-3H3,(H,30,31)(H,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,27+,28-/m1/s1
InChIKey
NUUCRVJEHQBAKP-CNZWOIIDSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Fraction Csp3
0.89
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
3
Molar refractivity
131.36
TPSA
126.92
LogP / Solubility
WLOGP
4.86
MLOGP
4.31
XLogP3
3.2
Consensus LogP
4.12
Log S (ESOL)
-5.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.85
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8
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