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[ CAS No. 1256835-79-6 ] {[proInfo.proName]}

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Chemical Structure| 1256835-79-6
Chemical Structure| 1256835-79-6
Structure of 1256835-79-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1256835-79-6 ]

CAS No. :1256835-79-6 MDL No. :MFCD18071080
Formula : C7H5ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :CDFREORPCCHPKC-UHFFFAOYSA-N
M.W : 168.58 Pubchem ID :53395594
Synonyms :

Calculated chemistry of [ 1256835-79-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.45
TPSA : 45.91 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) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 1.5
Log Po/w (WLOGP) : 1.62
Log Po/w (MLOGP) : 0.12
Log Po/w (SILICOS-IT) : 1.94
Consensus Log Po/w : 1.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.17
Solubility : 1.15 mg/ml ; 0.00679 mol/l
Class : Soluble
Log S (Ali) : -2.07
Solubility : 1.43 mg/ml ; 0.00848 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.85
Solubility : 0.239 mg/ml ; 0.00142 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 1256835-79-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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