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CAS 161005-84-1 (S)-N,N-DIMETHYL-[3-(2-THIENYL)-3-(1-NAPHTHYLOXY)PROPYL]AMINE–PHOSPHORIC ACID (1:1) molecular structure lightbox
CAS RN: 161005-84-1

(S)-N,N-DIMETHYL-[3-(2-THIENYL)-3-(1-NAPHTHYLOXY)PROPYL]AMINE–PHOSPHORIC ACID (1:1)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250221 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS161005-84-1
  • Purity/Analytical Methods: >99.0%
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161005-84-1 / (3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;phosphoric acid

Standard CAS: 161005-84-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
161005-84-1
Multi CAS
No
Molecular Formula
C19H24NO5PS
Molecular Weight
409.400000
Exact Mass
409.111281
SMILES
CN(C)CC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32.OP(=O)(O)O
InChI
InChI=1S/C19H21NOS.H3O4P/c1-20(2)13-12-18(19-11-6-14-22-19)21-17-10-5-8-15-7-3-4-9-16(15)17;1-5(2,3)4/h3-11,14,18H,12-13H2,1-2H3;(H3,1,2,3,4)/t18-;/m0./s1
InChIKey
GFEYKTAAWOBOON-FERBBOLQSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.26
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
3
Molar refractivity
109.07
TPSA
90.23

LogP / Solubility

WLOGP
4.04
MLOGP
3.58
XLogP3
4.04
Consensus LogP
3.89
Log S (ESOL)
-4.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.4
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)
-2.35

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
3

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