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[ CAS No. 854159-45-8 ] {[proInfo.proName]}

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Chemical Structure| 854159-45-8
Chemical Structure| 854159-45-8
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Product Details of [ 854159-45-8 ]

CAS No. :854159-45-8 MDL No. :MFCD06738480
Formula : C9H12ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :CVBPSGWUINXSQC-UHFFFAOYSA-N
M.W : 197.67 Pubchem ID :21274462
Synonyms :

Calculated chemistry of [ 854159-45-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.44
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.61
TPSA : 28.16 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.84
Log Po/w (XLOGP3) : 1.28
Log Po/w (WLOGP) : 0.38
Log Po/w (MLOGP) : 0.83
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : 1.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.15
Solubility : 1.41 mg/ml ; 0.00712 mol/l
Class : Soluble
Log S (Ali) : -1.47
Solubility : 6.69 mg/ml ; 0.0338 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.14
Solubility : 0.143 mg/ml ; 0.000721 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 854159-45-8 ]

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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