CAS RN: 1228108-65-3
BI-97C1
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3 package records3 with current stock2 grade groups
- Product code: starshine_CAS1228108-65-3
- Purity/Analytical Methods: >99.0%
1228108-65-3 / 2,3,5-trihydroxy-7-methyl-N-[(2R)-2-phenylpropyl]-6-[1,6,7-trihydroxy-3-methyl-5-[[(2R)-2-phenylpropyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide
Basic Information
CAS
1228108-65-3
Multi CAS
No
Molecular Formula
C42H40N2O8
Molecular Weight
700.800000
Exact Mass
700.278466
SMILES
CC1=CC2=C(C(=C(C=C2C(=C1C3=C(C4=CC(=C(C(=C4C=C3C)C(=O)NC[C@H](C)C5=CC=CC=C5)O)O)O)O)O)O)C(=O)NC[C@H](C)C6=CC=CC=C6
InChI
InChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52)/t23-,24-/m0/s1
InChIKey
RAYNZUHYMMLQQA-ZEQRLZLVSA-N
Computed Properties
Structural Parameters
Heavy atom count
52
Aromatic heavy atom count
32
Fraction Csp3
0.19
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
8
Molar refractivity
200.73
TPSA
179.58
LogP / Solubility
WLOGP
7.58
MLOGP
6.73
XLogP3
8.9
Consensus LogP
7.74
Log S (ESOL)
-8.82
Class (ESOL)
Insoluble
Log S (Ali)
-10.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.58
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.61
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
6.5
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