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[ CAS No. 1388027-41-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1388027-41-5
Chemical Structure| 1388027-41-5
Chemical Structure| 1388027-41-5
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Product Details of [ 1388027-41-5 ]

CAS No. :1388027-41-5 MDL No. :MFCD22560400
Formula : C10H7BrClN Boiling Point : -
Linear Structure Formula :- InChI Key :NJFZDDUXYKTBJH-UHFFFAOYSA-N
M.W : 256.53 Pubchem ID :81709533
Synonyms :

Calculated chemistry of [ 1388027-41-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.42
TPSA : 12.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 3.87
Log Po/w (WLOGP) : 3.96
Log Po/w (MLOGP) : 3.39
Log Po/w (SILICOS-IT) : 4.2
Consensus Log Po/w : 3.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.44
Solubility : 0.00936 mg/ml ; 0.0000365 mol/l
Class : Moderately soluble
Log S (Ali) : -3.84
Solubility : 0.0373 mg/ml ; 0.000145 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.56
Solubility : 0.000707 mg/ml ; 0.00000275 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 1388027-41-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:
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