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[ CAS No. 1044770-70-8 ] {[proInfo.proName]}

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Chemical Structure| 1044770-70-8
Chemical Structure| 1044770-70-8
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Product Details of [ 1044770-70-8 ]

CAS No. :1044770-70-8 MDL No. :MFCD11047131
Formula : C10H12ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :QEUZYUFHFPLSQO-UHFFFAOYSA-N
M.W : 209.68 Pubchem ID :24903950
Synonyms :

Calculated chemistry of [ 1044770-70-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.38
TPSA : 30.71 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) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 2.77
Log Po/w (WLOGP) : 2.97
Log Po/w (MLOGP) : 2.02
Log Po/w (SILICOS-IT) : 2.47
Consensus Log Po/w : 2.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.29
Solubility : 0.106 mg/ml ; 0.000507 mol/l
Class : Soluble
Log S (Ali) : -3.07
Solubility : 0.178 mg/ml ; 0.00085 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.55
Solubility : 0.0596 mg/ml ; 0.000284 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 1044770-70-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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