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CAS 16140-27-5 4-(Hydroxymethyl)-1-[2-(piperidin-1-yl)ethyl]amino-9H-thioxanthen-9-one molecular structure lightbox
CAS RN: 16140-27-5

4-(Hydroxymethyl)-1-[2-(piperidin-1-yl)ethyl]amino-9H-thioxanthen-9-one

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Batchno.20251023 25mg / 50mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: LINH905588
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16140-27-5 / 4-(hydroxymethyl)-1-(2-piperidin-1-ylethylamino)thioxanthen-9-one

Standard CAS: 16140-27-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16140-27-5
Multi CAS
No
Molecular Formula
C21H24N2O2S
Molecular Weight
368.500000
Exact Mass
368.155849
SMILES
C1CCN(CC1)CCNC2=C3C(=C(C=C2)CO)SC4=CC=CC=C4C3=O
InChI
InChI=1S/C21H24N2O2S/c24-14-15-8-9-17(22-10-13-23-11-4-1-5-12-23)19-20(25)16-6-2-3-7-18(16)26-21(15)19/h2-3,6-9,22,24H,1,4-5,10-14H2
InChIKey
WKUYEBVLTZDQDV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
14
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
110.3
TPSA
52.57

LogP / Solubility

WLOGP
3.8
MLOGP
3.37
XLogP3
2.8
Consensus LogP
3.32
Log S (ESOL)
-4.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.81
Class (SILICOS-IT)
Slightly soluble

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)
-2.27

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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