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[ CAS No. 334-18-9 ] {[proInfo.proName]}

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Chemical Structure| 334-18-9
Chemical Structure| 334-18-9
Structure of 334-18-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 334-18-9 ]

CAS No. :334-18-9 MDL No. :MFCD11053502
Formula : C5H16Cl2N4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :KDQZVYBHNNRZPP-UHFFFAOYSA-N
M.W : 203.11 Pubchem ID :12358361
Synonyms :

Calculated chemistry of [ 334-18-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 4.0
Molar Refractivity : 51.89
TPSA : 87.92 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.43
Log Po/w (WLOGP) : 0.81
Log Po/w (MLOGP) : 0.3
Log Po/w (SILICOS-IT) : -0.96
Consensus Log Po/w : 0.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.04
Solubility : 18.5 mg/ml ; 0.0912 mol/l
Class : Very soluble
Log S (Ali) : -1.84
Solubility : 2.91 mg/ml ; 0.0143 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.89
Solubility : 26.2 mg/ml ; 0.129 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 334-18-9 ]

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