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[ CAS No. 1185157-51-0 ] {[proInfo.proName]}

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Chemical Structure| 1185157-51-0
Chemical Structure| 1185157-51-0
Structure of 1185157-51-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1185157-51-0 ]

CAS No. :1185157-51-0 MDL No. :MFCD03840170
Formula : C10H15Cl3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :FKKKAACZISPRMO-UHFFFAOYSA-N
M.W : 269.60 Pubchem ID :17749806
Synonyms :

Calculated chemistry of [ 1185157-51-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 76.09
TPSA : 24.06 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.9
Log Po/w (WLOGP) : 2.09
Log Po/w (MLOGP) : 2.28
Log Po/w (SILICOS-IT) : 2.45
Consensus Log Po/w : 1.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.57
Solubility : 0.0728 mg/ml ; 0.00027 mol/l
Class : Soluble
Log S (Ali) : -3.07
Solubility : 0.232 mg/ml ; 0.000859 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.0
Solubility : 0.027 mg/ml ; 0.0001 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1185157-51-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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