CAS RN: 55497-79-5
Myriceric acid B
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS55497-79-5
- Purity/Analytical Methods: >99.0%
55497-79-5 / (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-6a-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Basic Information
CAS
55497-79-5
Multi CAS
Yes
Molecular Formula
C39H54O7
Molecular Weight
634.800000
Exact Mass
634.386954
InChI
InChI=1S/C39H54O7/c1-34(2)17-18-38(33(44)45)19-20-39(23-46-32(43)12-8-24-7-10-27(40)28(41)21-24)25(26(38)22-34)9-11-30-36(5)15-14-31(42)35(3,4)29(36)13-16-37(30,39)6/h7-10,12,21,26,29-31,40-42H,11,13-20,22-23H2,1-6H3,(H,44,45)/b12-8+/t26-,29-,30+,31-,36-,37+,38-,39-/m0/s1
InChIKey
IZCSLJUDQLFLNO-YYGQYJBBSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
4
Molar refractivity
176.77
TPSA
124.29
LogP / Solubility
WLOGP
7.88
MLOGP
6.99
XLogP3
8
Consensus LogP
7.62
Log S (ESOL)
-8.51
Class (ESOL)
Insoluble
Log S (Ali)
-10.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.93
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5
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