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[ CAS No. 1801143-20-3 ] {[proInfo.proName]}

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Chemical Structure| 1801143-20-3
Chemical Structure| 1801143-20-3
Structure of 1801143-20-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1801143-20-3 ]

CAS No. :1801143-20-3 MDL No. :MFCD30189012
Formula : C7H3N3OS Boiling Point : -
Linear Structure Formula :- InChI Key :KCLHVWPKZOEVON-UHFFFAOYSA-N
M.W : 177.18 Pubchem ID :121232040
Synonyms :

Calculated chemistry of [ 1801143-20-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.96
TPSA : 97.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.88
Log Po/w (XLOGP3) : 0.44
Log Po/w (WLOGP) : 0.86
Log Po/w (MLOGP) : -0.1
Log Po/w (SILICOS-IT) : 2.74
Consensus Log Po/w : 0.96

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.77
Solubility : 3.0 mg/ml ; 0.017 mol/l
Class : Very soluble
Log S (Ali) : -2.06
Solubility : 1.54 mg/ml ; 0.00869 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.59
Solubility : 0.458 mg/ml ; 0.00258 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.34

Safety of [ 1801143-20-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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