CAS RN: 137365-09-4
(-)-2,3-O-ISOPROPYLIDENE-1,1,4,4-TETRA(2-NAPHTHYL)-L-THREITOL
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS137365-09-4
- Purity/Analytical Methods: >99.0%
137365-09-4 / [(4R,5R)-5-[hydroxy(dinaphthalen-2-yl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-dinaphthalen-2-ylmethanol
Basic Information
CAS
137365-09-4
Multi CAS
No
Molecular Formula
C47H38O4
Molecular Weight
666.800000
Exact Mass
666.277010
SMILES
CC1(O[C@H]([C@@H](O1)C(C2=CC3=CC=CC=C3C=C2)(C4=CC5=CC=CC=C5C=C4)O)C(C6=CC7=CC=CC=C7C=C6)(C8=CC9=CC=CC=C9C=C8)O)C
InChI
InChI=1S/C47H38O4/c1-45(2)50-43(46(48,39-23-19-31-11-3-7-15-35(31)27-39)40-24-20-32-12-4-8-16-36(32)28-40)44(51-45)47(49,41-25-21-33-13-5-9-17-37(33)29-41)42-26-22-34-14-6-10-18-38(34)30-42/h3-30,43-44,48-49H,1-2H3/t43-,44-/m1/s1
InChIKey
QWADMRIAKWGVBF-NDOUMJCMSA-N
Computed Properties
Structural Parameters
Heavy atom count
51
Aromatic heavy atom count
40
Fraction Csp3
0.15
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
205.61
TPSA
58.92
LogP / Solubility
WLOGP
9.99
MLOGP
8.85
XLogP3
10.2
Consensus LogP
9.68
Log S (ESOL)
-10.45
Class (ESOL)
Insoluble
Log S (Ali)
-12.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.01
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.31
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8
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