CAS RN: 875313-64-7
Dimethyl lithospermate B, Analytical reference
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock2 grade groups
- Product code: LIND889805
875313-64-7 / [(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl] (2S,3S)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate
Basic Information
CAS
875313-64-7
Multi CAS
Yes
Molecular Formula
C38H34O16
Molecular Weight
746.700000
Exact Mass
746.184685
InChI
InChI=1S/C38H34O16/c1-50-36(47)29(15-18-3-8-22(39)26(43)13-18)52-31(46)12-7-20-5-11-25(42)35-32(20)33(34(54-35)21-6-10-24(41)28(45)17-21)38(49)53-30(37(48)51-2)16-19-4-9-23(40)27(44)14-19/h3-14,17,29-30,33-34,39-45H,15-16H2,1-2H3/b12-7+/t29-,30-,33+,34-/m1/s1
InChIKey
DHYLGBJCEGEBGQ-QHIXFNMVSA-N
Computed Properties
Structural Parameters
Heavy atom count
54
Aromatic heavy atom count
24
Fraction Csp3
0.21
Rotatable bonds
12
H-bond acceptors
16
H-bond donors
7
Molar refractivity
183.77
TPSA
256.04
LogP / Solubility
WLOGP
3.51
MLOGP
3.16
XLogP3
4.6
Consensus LogP
3.76
Log S (ESOL)
-6.22
Class (ESOL)
Insoluble
Log S (Ali)
-8.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.87
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.78
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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