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[ CAS No. 109-46-6 ] {[proInfo.proName]}

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Chemical Structure| 109-46-6
Chemical Structure| 109-46-6
Structure of 109-46-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 109-46-6 ]

CAS No. :109-46-6 MDL No. :MFCD00004926
Formula : C9H20N2S Boiling Point : -
Linear Structure Formula :- InChI Key :KFFQABQEJATQAT-UHFFFAOYSA-N
M.W : 188.33 Pubchem ID :2723622
Synonyms :

Calculated chemistry of [ 109-46-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 8
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 58.77
TPSA : 56.15 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.81
Log Po/w (XLOGP3) : 2.75
Log Po/w (WLOGP) : 2.05
Log Po/w (MLOGP) : 1.87
Log Po/w (SILICOS-IT) : 2.78
Consensus Log Po/w : 2.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.21
Solubility : 1.16 mg/ml ; 0.00614 mol/l
Class : Soluble
Log S (Ali) : -3.58
Solubility : 0.0491 mg/ml ; 0.000261 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.34
Solubility : 0.0859 mg/ml ; 0.000456 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.16

Safety of [ 109-46-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352+P333+P313+P363-P501 UN#:N/A
Hazard Statements:H302-H317-H402 Packing Group:N/A
GHS Pictogram:
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