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CAS 115196-70-8 (S)-DMT-glycidol-A(Bz) molecular structure lightbox
CAS RN: 115196-70-8

(S)-DMT-glycidol-A(Bz)

  • Product code: SSC-014878
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 115196-70-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

115196-70-8 / N-[9-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]purin-6-yl]benzamide

(S)-DMT-glycidol-A(Bz) | (S)-N-(9-(3-(Bis(4-methoxyphenyl)(phenyl)methoxy)-2-hydroxypropyl)-9h-purin-6-yl)benzamide | (S)-N-[9-[3-[Bis(4-methoxyphenyl)(phenyl)methoxy]-2-hydroxypropyl]-9H-purin-6-yl]benzamide

Standard CAS: 115196-70-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
115196-70-8
Multi CAS
No
Molecular Formula
C36H33N5O5
Molecular Weight
615.700000
Exact Mass
615.248169
SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@H](CN4C=NC5=C(N=CN=C54)NC(=O)C6=CC=CC=C6)O
InChI
InChI=1S/C36H33N5O5/c1-44-30-17-13-27(14-18-30)36(26-11-7-4-8-12-26,28-15-19-31(45-2)20-16-28)46-22-29(42)21-41-24-39-32-33(37-23-38-34(32)41)40-35(43)25-9-5-3-6-10-25/h3-20,23-24,29,42H,21-22H2,1-2H3,(H,37,38,40,43)/t29-/m0/s1
InChIKey
NZLGUIHHZARULF-LJAQVGFWSA-N
Synonyms
(S)-DMT-glycidol-A(Bz) (S)-N-(9-(3-(Bis(4-methoxyphenyl)(phenyl)methoxy)-2-hydroxypropyl)-9h-purin-6-yl)benzamide (S)-N-[9-[3-[Bis(4-methoxyphenyl)(phenyl)methoxy]-2-hydroxypropyl]-9H-purin-6-yl]benzamide orb1907465 MFCD32690020

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
33
Fraction Csp3
0.17
Rotatable bonds
12
H-bond acceptors
9
H-bond donors
2
Molar refractivity
173.99
TPSA
120.62

LogP / Solubility

WLOGP
5.47
MLOGP
4.86
XLogP3
4.7
Consensus LogP
5.01
Log S (ESOL)
-6.84
Class (ESOL)
Insoluble
Log S (Ali)
-8.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.64
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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