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CAS 1382481-79-9 [(3R)-3-(Hydroxymethyl)-1-piperidinyl][4-[2-(4-methoxyphenyl)ethynyl]phenyl]-methanone molecular structure lightbox
CAS RN: 1382481-79-9

[(3R)-3-(Hydroxymethyl)-1-piperidinyl][4-[2-(4-methoxyphenyl)ethynyl]phenyl]-methanone

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  • Product code: starshine_CAS1382481-79-9
  • Purity/Analytical Methods: >99.0%
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1382481-79-9 / [(3R)-3-(hydroxymethyl)piperidin-1-yl]-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]methanone

Standard CAS: 1382481-79-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1382481-79-9
Multi CAS
No
Molecular Formula
C22H23NO3
Molecular Weight
349.400000
Exact Mass
349.167794
SMILES
COC1=CC=C(C=C1)C#CC2=CC=C(C=C2)C(=O)N3CCC[C@H](C3)CO
InChI
InChI=1S/C22H23NO3/c1-26-21-12-8-18(9-13-21)5-4-17-6-10-20(11-7-17)22(25)23-14-2-3-19(15-23)16-24/h6-13,19,24H,2-3,14-16H2,1H3/t19-/m1/s1
InChIKey
VSLWUPHHCFQTDB-LJQANCHMSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
101.13
TPSA
49.77

LogP / Solubility

WLOGP
2.94
MLOGP
2.6
XLogP3
3.4
Consensus LogP
2.98
Log S (ESOL)
-4
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.73
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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