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[ CAS No. 1357946-45-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1357946-45-2
Chemical Structure| 1357946-45-2
Chemical Structure| 1357946-45-2
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Product Details of [ 1357946-45-2 ]

CAS No. :1357946-45-2 MDL No. :MFCD22013403
Formula : C7H6ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :HWLWZSTVJCUKTH-UHFFFAOYSA-N
M.W : 167.60 Pubchem ID :74891408
Synonyms :

Calculated chemistry of [ 1357946-45-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.61
TPSA : 43.32 Ų

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) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 1.71
Log Po/w (WLOGP) : 1.58
Log Po/w (MLOGP) : 0.7
Log Po/w (SILICOS-IT) : 0.87
Consensus Log Po/w : 1.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.56
Solubility : 0.46 mg/ml ; 0.00274 mol/l
Class : Soluble
Log S (Ali) : -2.24
Solubility : 0.975 mg/ml ; 0.00582 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.33
Solubility : 0.775 mg/ml ; 0.00462 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 1357946-45-2 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:
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