CAS RN: 1380399-57-4
Valeriandoid B
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1380399-57-4
- Purity/Analytical Methods: >99.0%
1380399-57-4 / [(1S,6S,7S,7aS)-4-(acetyloxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-acetyloxy-3-methylbutanoate
Basic Information
CAS
1380399-57-4
Multi CAS
No
Molecular Formula
C24H33ClO10
Molecular Weight
517.000000
Exact Mass
516.176225
SMILES
CC(C)CC(=O)O[C@H]1[C@H]2C(=C[C@@H]([C@@]2(CCl)O)OC(=O)CC(C)(C)OC(=O)C)C(=CO1)COC(=O)C
InChI
InChI=1S/C24H33ClO10/c1-13(2)7-19(28)34-22-21-17(16(11-32-22)10-31-14(3)26)8-18(24(21,30)12-25)33-20(29)9-23(5,6)35-15(4)27/h8,11,13,18,21-22,30H,7,9-10,12H2,1-6H3/t18-,21+,22-,24+/m0/s1
InChIKey
LPWTVFWINSHGLS-STCFVSJZSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Fraction Csp3
0.67
Rotatable bonds
10
H-bond acceptors
10
H-bond donors
1
Molar refractivity
122.72
TPSA
134.66
LogP / Solubility
WLOGP
2.55
MLOGP
2.28
XLogP3
1.2
Consensus LogP
2.01
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.34
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)
-4.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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