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[ CAS No. 194490-17-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 194490-17-0
Chemical Structure| 194490-17-0
Chemical Structure| 194490-17-0
Structure of 194490-17-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 194490-17-0 ]

CAS No. :194490-17-0 MDL No. :MFCD07776605
Formula : C9H5ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :HLDCXNREKOGGFC-UHFFFAOYSA-N
M.W : 176.60 Pubchem ID :34177040
Synonyms :

Calculated chemistry of [ 194490-17-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
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 : 48.02
TPSA : 39.58 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) : -5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 2.4
Log Po/w (WLOGP) : 2.69
Log Po/w (MLOGP) : 1.45
Log Po/w (SILICOS-IT) : 3.11
Consensus Log Po/w : 2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.0
Solubility : 0.176 mg/ml ; 0.000996 mol/l
Class : Soluble
Log S (Ali) : -2.87
Solubility : 0.237 mg/ml ; 0.00134 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.98
Solubility : 0.0184 mg/ml ; 0.000104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 194490-17-0 ]

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