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[ CAS No. 80741-39-5 ] {[proInfo.proName]}

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Chemical Structure| 80741-39-5
Chemical Structure| 80741-39-5
Structure of 80741-39-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 80741-39-5 ]

CAS No. :80741-39-5 MDL No. :MFCD00273436
Formula : C14H17Cl2NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :UGZIQCCPEDCGGN-NSHDSACASA-N
M.W : 334.20 Pubchem ID :2734501
Synonyms :

Calculated chemistry of [ 80741-39-5 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 81.36
TPSA : 75.63 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.41
Log Po/w (XLOGP3) : 3.77
Log Po/w (WLOGP) : 3.51
Log Po/w (MLOGP) : 3.01
Log Po/w (SILICOS-IT) : 2.97
Consensus Log Po/w : 3.13

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.04
Solubility : 0.0307 mg/ml ; 0.0000919 mol/l
Class : Moderately soluble
Log S (Ali) : -5.05
Solubility : 0.00297 mg/ml ; 0.00000888 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.38
Solubility : 0.014 mg/ml ; 0.0000418 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.83

Safety of [ 80741-39-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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