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[ CAS No. 80087-70-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 80087-70-3
Chemical Structure| 80087-70-3
Chemical Structure| 80087-70-3
Structure of 80087-70-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 80087-70-3 ]

CAS No. :80087-70-3 MDL No. :MFCD26743454
Formula : C9H9NS2 Boiling Point : -
Linear Structure Formula :- InChI Key :FFQWZJULSCUVRK-UHFFFAOYSA-N
M.W : 195.30 Pubchem ID :21029261
Synonyms :

Calculated chemistry of [ 80087-70-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.8
TPSA : 79.93 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.55
Log Po/w (XLOGP3) : 3.15
Log Po/w (WLOGP) : 3.2
Log Po/w (MLOGP) : 2.42
Log Po/w (SILICOS-IT) : 4.31
Consensus Log Po/w : 3.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.59
Solubility : 0.0502 mg/ml ; 0.000257 mol/l
Class : Soluble
Log S (Ali) : -4.5
Solubility : 0.0062 mg/ml ; 0.0000317 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.86
Solubility : 0.027 mg/ml ; 0.000138 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.14

Safety of [ 80087-70-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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