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[ CAS No. 221095-80-3 ] {[proInfo.proName]}

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Chemical Structure| 221095-80-3
Chemical Structure| 221095-80-3
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Product Details of [ 221095-80-3 ]

CAS No. :221095-80-3 MDL No. :MFCD10565803
Formula : C4H12Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :QQAHPBUCLORFBD-UHFFFAOYSA-N
M.W : 159.06 Pubchem ID :22121283
Synonyms :

Calculated chemistry of [ 221095-80-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.58
TPSA : 38.05 Ų

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 : Yes
Log Kp (skin permeation) : -6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.49
Log Po/w (WLOGP) : 0.39
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 0.21
Consensus Log Po/w : 0.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.07
Solubility : 13.6 mg/ml ; 0.0853 mol/l
Class : Very soluble
Log S (Ali) : -0.86
Solubility : 22.0 mg/ml ; 0.138 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.47
Solubility : 53.8 mg/ml ; 0.338 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 221095-80-3 ]

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