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[ CAS No. 1185293-13-3 ] {[proInfo.proName]}

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Chemical Structure| 1185293-13-3
Chemical Structure| 1185293-13-3
Structure of 1185293-13-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1185293-13-3 ]

CAS No. :1185293-13-3 MDL No. :MFCD08456818
Formula : C6H13Cl2N3 Boiling Point : -
Linear Structure Formula :- InChI Key :BUTOBTHSCSCHMK-UHFFFAOYSA-N
M.W : 198.09 Pubchem ID :44630935
Synonyms :

Calculated chemistry of [ 1185293-13-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.6
TPSA : 43.84 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.85
Log Po/w (WLOGP) : 2.41
Log Po/w (MLOGP) : 0.8
Log Po/w (SILICOS-IT) : 0.35
Consensus Log Po/w : 1.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.5
Solubility : 0.621 mg/ml ; 0.00313 mol/l
Class : Soluble
Log S (Ali) : -2.39
Solubility : 0.804 mg/ml ; 0.00406 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.19
Solubility : 12.9 mg/ml ; 0.065 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 1185293-13-3 ]

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