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[ CAS No. 76195-82-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 76195-82-9
Chemical Structure| 76195-82-9
Chemical Structure| 76195-82-9
Structure of 76195-82-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 76195-82-9 ]

CAS No. :76195-82-9 MDL No. :MFCD00052268
Formula : C9H15ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :XFGPCULNJGZRTH-UHFFFAOYSA-N
M.W :186.68 Pubchem ID :2774883
Synonyms :

Calculated chemistry of [ 76195-82-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.51
TPSA : 38.05 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) : -5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.05
Log Po/w (WLOGP) : 2.51
Log Po/w (MLOGP) : 2.64
Log Po/w (SILICOS-IT) : 1.71
Consensus Log Po/w : 1.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.22
Solubility : 0.112 mg/ml ; 0.000599 mol/l
Class : Soluble
Log S (Ali) : -3.52
Solubility : 0.057 mg/ml ; 0.000305 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.109 mg/ml ; 0.000585 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.36

Safety of [ 76195-82-9 ]

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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