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[ CAS No. 191796-90-4 ] {[proInfo.proName]}

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Chemical Structure| 191796-90-4
Chemical Structure| 191796-90-4
Structure of 191796-90-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 191796-90-4 ]

CAS No. :191796-90-4 MDL No. :MFCD16817459
Formula : C10H14ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :VBBAHSFGHQGGNJ-UHFFFAOYSA-N
M.W : 215.68 Pubchem ID :19885602
Synonyms :

Calculated chemistry of [ 191796-90-4 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 56.67
TPSA : 52.32 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) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.89
Log Po/w (WLOGP) : 1.73
Log Po/w (MLOGP) : 1.7
Log Po/w (SILICOS-IT) : 1.21
Consensus Log Po/w : 1.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.49
Solubility : 0.703 mg/ml ; 0.00326 mol/l
Class : Soluble
Log S (Ali) : -2.61
Solubility : 0.528 mg/ml ; 0.00245 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.55
Solubility : 0.609 mg/ml ; 0.00282 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 191796-90-4 ]

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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