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[ CAS No. 73895-37-1 ] {[proInfo.proName]}

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Chemical Structure| 73895-37-1
Chemical Structure| 73895-37-1
Structure of 73895-37-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 73895-37-1 ]

CAS No. :73895-37-1 MDL No. :MFCD18258955
Formula : C5H3ClN4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :VWIPQRGRUVTCMF-UHFFFAOYSA-N
M.W : 154.56 Pubchem ID :20154363
Synonyms :

Calculated chemistry of [ 73895-37-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 36.69
TPSA : 54.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.11
Log Po/w (XLOGP3) : 1.32
Log Po/w (WLOGP) : 1.01
Log Po/w (MLOGP) : 0.79
Log Po/w (SILICOS-IT) : 1.82
Consensus Log Po/w : 1.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.3
Solubility : 0.782 mg/ml ; 0.00506 mol/l
Class : Soluble
Log S (Ali) : -2.06
Solubility : 1.33 mg/ml ; 0.00862 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.77
Solubility : 0.264 mg/ml ; 0.00171 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 73895-37-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:
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