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CAS 15263-53-3 Aramite solution, 100μg/mL,u=3% in methanol molecular structure lightbox
CAS RN: 15263-53-3

Aramite solution, 100μg/mL,u=3% in methanol

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15263-53-3 / S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate

Standard CAS: 15263-53-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
15263-53-3
Multi CAS
No
Molecular Formula
C7H15N3O2S2
Molecular Weight
237.300000
Exact Mass
237.060569
SMILES
CN(C)C(CSC(=O)N)CSC(=O)N
InChI
InChI=1S/C7H15N3O2S2/c1-10(2)5(3-13-6(8)11)4-14-7(9)12/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12)
InChIKey
IRUJZVNXZWPBMU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.71
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
61.56
TPSA
89.42

LogP / Solubility

WLOGP
0.54
MLOGP
0.48
Consensus LogP
0.34
Log S (ESOL)
-1.32
Class (ESOL)
Soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.25
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Environmental Hazard Irritant Health Hazard
Signal
Warning Danger
GHS Hazard Statements
H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H302: Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P273, P391, and P501 P260, P264, P270, P273, P301+P317, P308+P316, P319, P321, P330, P391, P405, and P501

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