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[ CAS No. 861368-85-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 861368-85-6
Chemical Structure| 861368-85-6
Chemical Structure| 861368-85-6
Structure of 861368-85-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 861368-85-6 ]

CAS No. :861368-85-6 MDL No. :MFCD09026775
Formula : C10H14ClN Boiling Point : -
Linear Structure Formula :- InChI Key :WROVTJRERLFXPX-UHFFFAOYSA-N
M.W :183.68 Pubchem ID :53429534
Synonyms :

Calculated chemistry of [ 861368-85-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.27
TPSA : 12.03 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 : No
Log Kp (skin permeation) : -4.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.46
Log Po/w (WLOGP) : 2.58
Log Po/w (MLOGP) : 2.66
Log Po/w (SILICOS-IT) : 2.93
Consensus Log Po/w : 2.33

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.53
Solubility : 0.0544 mg/ml ; 0.000296 mol/l
Class : Soluble
Log S (Ali) : -3.39
Solubility : 0.0741 mg/ml ; 0.000403 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.65
Solubility : 0.0416 mg/ml ; 0.000226 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 861368-85-6 ]

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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