CAS RN: 1269669-42-2
endo-DNTT-PMI (DNTT-Precursor)
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: ICTD5153
- Purity/Analytical Methods: >97.0%(HPLC)
1269669-42-2 / (1R,18S,25S,29S)-27-phenyl-4,16-dithia-27-azaoctacyclo[16.6.5.02,17.03,15.05,14.07,12.019,24.025,29]nonacosa-2(17),3(15),5,7,9,11,13,19,21,23-decaene-26,28-dione
Basic Information
CAS
1269669-42-2
Multi CAS
No
Molecular Formula
C32H19NO2S2
Molecular Weight
513.600000
Exact Mass
513.085721
SMILES
C1=CC=C(C=C1)N2C(=O)[C@@H]3[C@H](C2=O)[C@H]4C5=CC=CC=C5[C@@H]3C6=C4SC7=C6SC8=CC9=CC=CC=C9C=C87
InChI
InChI=1S/C32H19NO2S2/c34-31-25-23-19-12-6-7-13-20(19)24(26(25)32(35)33(31)18-10-2-1-3-11-18)29-27(23)30-28(37-29)21-14-16-8-4-5-9-17(16)15-22(21)36-30/h1-15,23-26H/t23-,24+,25-,26+/m0/s1
InChIKey
FPMSTHBKYOHKKO-ROXDYWFKSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
28
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
150.76
TPSA
37.38
LogP / Solubility
WLOGP
7.67
MLOGP
6.78
XLogP3
6.8
Consensus LogP
7.08
Log S (ESOL)
-8.35
Class (ESOL)
Insoluble
Log S (Ali)
-9.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.48
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.41
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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