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[ CAS No. 1369899-62-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1369899-62-6
Chemical Structure| 1369899-62-6
Chemical Structure| 1369899-62-6
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Product Details of [ 1369899-62-6 ]

CAS No. :1369899-62-6 MDL No. :MFCD28466945
Formula : C10H12Cl2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZFHLUUHAMWNEJI-UHFFFAOYSA-N
M.W : 203.11 Pubchem ID :23557572
Synonyms :

Calculated chemistry of [ 1369899-62-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.73
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.94
Log Po/w (XLOGP3) : 5.3
Log Po/w (WLOGP) : 4.29
Log Po/w (MLOGP) : 4.67
Log Po/w (SILICOS-IT) : 4.25
Consensus Log Po/w : 4.29

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.74
Solubility : 0.00368 mg/ml ; 0.0000181 mol/l
Class : Moderately soluble
Log S (Ali) : -5.05
Solubility : 0.00181 mg/ml ; 0.00000889 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.84
Solubility : 0.0029 mg/ml ; 0.0000143 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.38

Safety of [ 1369899-62-6 ]

Signal Word:Danger Class:9
Precautionary Statements:P264-P270-P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310-P332+P313-P391-P501 UN#:3082
Hazard Statements:H302+H312-H315-H318-H411 Packing Group:
GHS Pictogram:
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