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CAS 134865-74-0 4-P-PDOT molecular structure lightbox
CAS RN: 134865-74-0

4-P-PDOT

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  • Product code: starshine_CAS134865-74-0
  • Purity/Analytical Methods: >99.0%
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134865-74-0 / N-(4-phenyl-1,2,3,4-tetrahydronaphthalen-2-yl)propanamide

Standard CAS: 134865-74-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
134865-74-0
Multi CAS
No
Molecular Formula
C19H21NO
Molecular Weight
279.400000
Exact Mass
279.162314
SMILES
CCC(=O)NC1CC(C2=CC=CC=C2C1)C3=CC=CC=C3
InChI
InChI=1S/C19H21NO/c1-2-19(21)20-16-12-15-10-6-7-11-17(15)18(13-16)14-8-4-3-5-9-14/h3-11,16,18H,2,12-13H2,1H3,(H,20,21)
InChIKey
RCYLUNPFECYGDW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
85.27
TPSA
29.1

LogP / Solubility

WLOGP
3.66
MLOGP
3.23
XLogP3
3.9
Consensus LogP
3.6
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.87
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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