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CAS 13187-06-9 1-METHYL-4-[THIOXANTHEN-9-YLIDENE]PIPERIDINE MALEATE SALT molecular structure lightbox
CAS RN: 13187-06-9

1-METHYL-4-[THIOXANTHEN-9-YLIDENE]PIPERIDINE MALEATE SALT

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  • Product code: starshine_CAS13187-06-9
  • Purity/Analytical Methods: >99.0%
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13187-06-9 / (Z)-but-2-enedioic acid;1-methyl-4-thioxanthen-9-ylidenepiperidine

Standard CAS: 13187-06-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13187-06-9
Multi CAS
No
Molecular Formula
C23H23NO4S
Molecular Weight
409.500000
Exact Mass
409.134779
SMILES
CN1CCC(=C2C3=CC=CC=C3SC4=CC=CC=C42)CC1.C(=C\C(=O)O)\C(=O)O
InChI
InChI=1S/C19H19NS.C4H4O4/c1-20-12-10-14(11-13-20)19-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)19;5-3(6)1-2-4(7)8/h2-9H,10-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey
IPANUAHQWFDVAG-BTJKTKAUSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
114.17
TPSA
77.84

LogP / Solubility

WLOGP
4.39
MLOGP
3.89
XLogP3
4.39
Consensus LogP
4.22
Log S (ESOL)
-5.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.21
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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