CAS RN: 1914971-16-6
PHGDH-inactive
Product Availability
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5 package records0 with current stock1 grade group
- Product code: starshine_CAS1914971-16-6
- Purity/Analytical Methods: >99.0%
1914971-16-6 / N-(4,6-dimethyl-2-pyridinyl)-4-pyridin-4-ylpiperazine-1-carbothioamide
Basic Information
CAS
1914971-16-6
Multi CAS
No
Molecular Formula
C17H21N5S
Molecular Weight
327.400000
Exact Mass
327.151767
SMILES
CC1=CC(=NC(=C1)NC(=S)N2CCN(CC2)C3=CC=NC=C3)C
InChI
InChI=1S/C17H21N5S/c1-13-11-14(2)19-16(12-13)20-17(23)22-9-7-21(8-10-22)15-3-5-18-6-4-15/h3-6,11-12H,7-10H2,1-2H3,(H,19,20,23)
InChIKey
ITLPIAAGIQAGRA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
97.95
TPSA
44.29
LogP / Solubility
WLOGP
2.61
MLOGP
2.31
XLogP3
2.3
Consensus LogP
2.41
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.2
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)
-2.86
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
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P264, P280, P302+P352, P321, P332+P317, and P362+P364
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