CAS RN: 187269-40-5
Bimosiamose
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS187269-40-5
- Purity/Analytical Methods: >99.0%
187269-40-5 / 2-[3-[5-[6-[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hexyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid
Basic Information
CAS
187269-40-5
Multi CAS
No
Molecular Formula
C46H54O16
Molecular Weight
862.900000
Exact Mass
862.341186
SMILES
C1=CC(=CC(=C1)C2=C(C=CC(=C2)CCCCCCC3=CC(=C(C=C3)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=CC(=C5)CC(=O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CC(=O)O
InChI
InChI=1S/C46H54O16/c47-23-35-39(53)41(55)43(57)45(61-35)59-33-15-13-25(19-31(33)29-11-5-9-27(17-29)21-37(49)50)7-3-1-2-4-8-26-14-16-34(60-46-44(58)42(56)40(54)36(24-48)62-46)32(20-26)30-12-6-10-28(18-30)22-38(51)52/h5-6,9-20,35-36,39-48,53-58H,1-4,7-8,21-24H2,(H,49,50)(H,51,52)/t35-,36-,39-,40-,41+,42+,43+,44+,45+,46+/m1/s1
InChIKey
RYWCQJDEHXJHRI-XJMXIVSISA-N
Computed Properties
Structural Parameters
Heavy atom count
62
Aromatic heavy atom count
24
Fraction Csp3
0.43
Rotatable bonds
19
H-bond acceptors
14
H-bond donors
10
Molar refractivity
221.1
TPSA
273.36
LogP / Solubility
WLOGP
1.98
MLOGP
1.82
XLogP3
4.2
Consensus LogP
2.67
Log S (ESOL)
-5.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.19
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
No
Log Kp (skin permeation)
-6.58
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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