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CAS 186046-78-6 (4-N-(BENZHYDRYLOXYCARBONYL)CYTOSINE)-1-ACETIC ACID molecular structure lightbox
CAS RN: 186046-78-6

(4-N-(BENZHYDRYLOXYCARBONYL)CYTOSINE)-1-ACETIC ACID

  • Product code: SSC-086200
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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: >98%
  • 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 186046-78-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >98% 0 Out of Stock Shanghai Inquiry

186046-78-6 / 2-[4-(benzhydryloxycarbonylamino)-2-oxopyrimidin-1-yl]acetic acid

Standard CAS: 186046-78-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
186046-78-6
Multi CAS
No
Molecular Formula
C20H17N3O5
Molecular Weight
379.400000
Exact Mass
379.116821
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)OC(=O)NC3=NC(=O)N(C=C3)CC(=O)O
InChI
InChI=1S/C20H17N3O5/c24-17(25)13-23-12-11-16(21-19(23)26)22-20(27)28-18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-12,18H,13H2,(H,24,25)(H,21,22,26,27)
InChIKey
VPWKJWIKZUONJA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
18
Fraction Csp3
0.1
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
100.96
TPSA
110.52

LogP / Solubility

WLOGP
2.67
MLOGP
2.37
XLogP3
2.3
Consensus LogP
2.45
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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