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[ CAS No. 939757-40-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 939757-40-1
Chemical Structure| 939757-40-1
Chemical Structure| 939757-40-1
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Product Details of [ 939757-40-1 ]

CAS No. :939757-40-1 MDL No. :MFCD09026449
Formula : C8H8ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :JMNUJABIUFDNFZ-UHFFFAOYSA-N
M.W : 169.61 Pubchem ID :16244323
Synonyms :

Calculated chemistry of [ 939757-40-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.5
TPSA : 35.25 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) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.75
Log Po/w (XLOGP3) : 1.19
Log Po/w (WLOGP) : 1.41
Log Po/w (MLOGP) : 1.4
Log Po/w (SILICOS-IT) : 1.99
Consensus Log Po/w : 1.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.04
Solubility : 1.53 mg/ml ; 0.00902 mol/l
Class : Soluble
Log S (Ali) : -1.53
Solubility : 5.05 mg/ml ; 0.0298 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.71
Solubility : 0.331 mg/ml ; 0.00195 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.27

Safety of [ 939757-40-1 ]

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