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CAS 18228-17-6 NAPHTHOL AS-E PHOSPHATE molecular structure lightbox
CAS RN: 18228-17-6

NAPHTHOL AS-E PHOSPHATE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250813 5mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS18228-17-6
  • Purity/Analytical Methods: >99.0%
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18228-17-6 / [3-[(4-chlorophenyl)carbamoyl]naphthalen-2-yl] dihydrogen phosphate

Standard CAS: 18228-17-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18228-17-6
Multi CAS
No
Molecular Formula
C17H13ClNO5P
Molecular Weight
377.700000
Exact Mass
377.021987
SMILES
C1=CC=C2C=C(C(=CC2=C1)C(=O)NC3=CC=C(C=C3)Cl)OP(=O)(O)O
InChI
InChI=1S/C17H13ClNO5P/c18-13-5-7-14(8-6-13)19-17(20)15-9-11-3-1-2-4-12(11)10-16(15)24-25(21,22)23/h1-10H,(H,19,20)(H2,21,22,23)
InChIKey
RQAQWBFHPMSXKR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
16
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
96.03
TPSA
95.86

LogP / Solubility

WLOGP
4.22
MLOGP
3.73
XLogP3
3
Consensus LogP
3.65
Log S (ESOL)
-5.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.1
Class (SILICOS-IT)
Insoluble

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)
-2.03

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
2.5

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