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CAS 173531-58-3 NAPHTHOQUINE PHOSPHATE molecular structure lightbox
CAS RN: 173531-58-3

NAPHTHOQUINE PHOSPHATE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260429 10mg / 50mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS173531-58-3
  • Purity/Analytical Methods: >99.0%
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173531-58-3 / 2-[(tert-butylamino)methyl]-4-[(7-chloroquinolin-4-yl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;phosphoric acid

Standard CAS: 173531-58-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
173531-58-3
Multi CAS
No
Molecular Formula
C24H34ClN3O9P2
Molecular Weight
605.900000
Exact Mass
605.145881
SMILES
CC(C)(C)NCC1=CC(=C2CCCCC2=C1O)NC3=C4C=CC(=CC4=NC=C3)Cl.OP(=O)(O)O.OP(=O)(O)O
InChI
InChI=1S/C24H28ClN3O.2H3O4P/c1-24(2,3)27-14-15-12-22(17-6-4-5-7-18(17)23(15)29)28-20-10-11-26-21-13-16(25)8-9-19(20)21;2*1-5(2,3)4/h8-13,27,29H,4-7,14H2,1-3H3,(H,26,28);2*(H3,1,2,3,4)
InChIKey
QTYPWHKJEDCDNH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
16
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
9
Molar refractivity
149.9
TPSA
212.7

LogP / Solubility

WLOGP
4.25
MLOGP
3.79
XLogP3
4.25
Consensus LogP
4.1
Log S (ESOL)
-6.31
Class (ESOL)
Insoluble
Log S (Ali)
-7.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.6
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.4

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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