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CAS 16111-07-2 1-(2-Hydroxyethyl)-3,3-dimethylindolino-6′-nitrobenzopyrylospiran molecular structure lightbox
CAS RN: 16111-07-2

1-(2-Hydroxyethyl)-3,3-dimethylindolino-6′-nitrobenzopyrylospiran

  • Product code: SSC-068849
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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: 5g
  • 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 16111-07-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

16111-07-2 / 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)ethanol

Standard CAS: 16111-07-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16111-07-2
Multi CAS
No
Molecular Formula
C20H20N2O4
Molecular Weight
352.400000
Exact Mass
352.142307
SMILES
CC1(C2=CC=CC=C2N(C13C=CC4=C(O3)C=CC(=C4)[N+](=O)[O-])CCO)C
InChI
InChI=1S/C20H20N2O4/c1-19(2)16-5-3-4-6-17(16)21(11-12-23)20(19)10-9-14-13-15(22(24)25)7-8-18(14)26-20/h3-10,13,23H,11-12H2,1-2H3
InChIKey
FGJPKPQMQFZPJY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
99.39
TPSA
75.84

LogP / Solubility

WLOGP
3.49
MLOGP
3.09
XLogP3
4.1
Consensus LogP
3.56
Log S (ESOL)
-4.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.2
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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