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[ CAS No. 21948-70-9 ] {[proInfo.proName]}

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Chemical Structure| 21948-70-9
Chemical Structure| 21948-70-9
Structure of 21948-70-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 21948-70-9 ]

CAS No. :21948-70-9 MDL No. :MFCD00041024
Formula : C5H6N2S Boiling Point : -
Linear Structure Formula :- InChI Key :KBPBOWBQRUXMFV-UHFFFAOYSA-N
M.W : 126.18 Pubchem ID :519907
Synonyms :

Calculated chemistry of [ 21948-70-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.75
TPSA : 51.08 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.26
Log Po/w (XLOGP3) : 1.17
Log Po/w (WLOGP) : 1.2
Log Po/w (MLOGP) : -0.25
Log Po/w (SILICOS-IT) : 1.5
Consensus Log Po/w : 0.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.85
Solubility : 1.79 mg/ml ; 0.0142 mol/l
Class : Very soluble
Log S (Ali) : -1.84
Solubility : 1.83 mg/ml ; 0.0145 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.11
Solubility : 0.984 mg/ml ; 0.0078 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 21948-70-9 ]

Signal Word:Danger Class:9
Precautionary Statements:P264-P270-P273-P280-P301+P312+P330-P305+P351+P338-P337+P313-P501 UN#:3077
Hazard Statements:H302-H318-H410 Packing Group:
GHS Pictogram:
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