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CAS 1225451-84-2 SKLB1002 molecular structure lightbox
CAS RN: 1225451-84-2

SKLB1002

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8 package records8 with current stock2 grade groups
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Batchno.20251113 100mg / 250mg Confirm by inquiry Shanghai Inquiry
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Batchno.20250124 100mg In stock Shanghai Inquiry
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  • Product code: ICTK0060
  • Purity/Analytical Methods: >98.0%(HPLC)
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1225451-84-2 / 2-(6,7-dimethoxyquinazolin-4-yl)sulfanyl-5-methyl-1,3,4-thiadiazole

Standard CAS: 1225451-84-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1225451-84-2
Multi CAS
No
Molecular Formula
C13H12N4O2S2
Molecular Weight
320.400000
Exact Mass
320.040168
SMILES
CC1=NN=C(S1)SC2=NC=NC3=CC(=C(C=C32)OC)OC
InChI
InChI=1S/C13H12N4O2S2/c1-7-16-17-13(20-7)21-12-8-4-10(18-2)11(19-3)5-9(8)14-6-15-12/h4-6H,1-3H3
InChIKey
RQVGFDBMONQTBC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
8
Molar refractivity
81.41
TPSA
70.02

LogP / Solubility

WLOGP
2.96
MLOGP
2.62
XLogP3
3.1
Consensus LogP
2.89
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.68
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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