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[ CAS No. 3931-68-8 ] {[proInfo.proName]}

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Chemical Structure| 3931-68-8
Chemical Structure| 3931-68-8
Structure of 3931-68-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3931-68-8 ]

CAS No. :3931-68-8 MDL No. :MFCD13659350
Formula : C7H6Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :HDGYDQGPMRUIQO-UHFFFAOYSA-N
M.W : 189.04 Pubchem ID :21994174
Synonyms :

Calculated chemistry of [ 3931-68-8 ]      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 : 0.0
Molar Refractivity : 47.17
TPSA : 17.3 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) : -4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.52
Log Po/w (WLOGP) : 2.79
Log Po/w (MLOGP) : 1.63
Log Po/w (SILICOS-IT) : 1.63
Consensus Log Po/w : 1.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.84
Solubility : 0.0276 mg/ml ; 0.000146 mol/l
Class : Soluble
Log S (Ali) : -3.57
Solubility : 0.0512 mg/ml ; 0.000271 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.68
Solubility : 0.391 mg/ml ; 0.00207 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.67

Safety of [ 3931-68-8 ]

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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