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[ CAS No. 1368031-04-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1368031-04-2
Chemical Structure| 1368031-04-2
Chemical Structure| 1368031-04-2
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Product Details of [ 1368031-04-2 ]

CAS No. :1368031-04-2 MDL No. :MFCD26667167
Formula : C9H6ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :AEKQWEOFKPOMSA-UHFFFAOYSA-N
M.W : 179.60 Pubchem ID :82276325
Synonyms :

Calculated chemistry of [ 1368031-04-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.58
TPSA : 32.86 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) : -6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.56
Log Po/w (XLOGP3) : 1.96
Log Po/w (WLOGP) : 2.18
Log Po/w (MLOGP) : 2.22
Log Po/w (SILICOS-IT) : 3.22
Consensus Log Po/w : 2.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.81
Solubility : 0.281 mg/ml ; 0.00157 mol/l
Class : Soluble
Log S (Ali) : -2.28
Solubility : 0.953 mg/ml ; 0.00531 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.22
Solubility : 0.0108 mg/ml ; 0.00006 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 1368031-04-2 ]

Signal Word:Warning Class:N/A
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#:N/A
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:
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