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[ CAS No. 1450-85-7 ] {[proInfo.proName]}

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Chemical Structure| 1450-85-7
Chemical Structure| 1450-85-7
Structure of 1450-85-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1450-85-7 ]

CAS No. :1450-85-7 MDL No. :MFCD00006073
Formula : C4H4N2S Boiling Point : -
Linear Structure Formula :HS(C4H3N2) InChI Key :HBCQSNAFLVXVAY-UHFFFAOYSA-N
M.W : 112.15 Pubchem ID :1550489
Synonyms :

Calculated chemistry of [ 1450-85-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 29.42
TPSA : 60.77 ?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) : -7.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.98
Log Po/w (XLOGP3) : -1.11
Log Po/w (WLOGP) : 1.14
Log Po/w (MLOGP) : -0.61
Log Po/w (SILICOS-IT) : 2.69
Consensus Log Po/w : 0.62

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.47
Solubility : 38.0 mg/ml ; 0.339 mol/l
Class : Very soluble
Log S (Ali) : 0.32
Solubility : 237.0 mg/ml ; 2.11 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.7
Solubility : 2.22 mg/ml ; 0.0198 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.26

Safety of [ 1450-85-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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