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[ CAS No. 213764-25-1 ] {[proInfo.proName]}

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Chemical Structure| 213764-25-1
Chemical Structure| 213764-25-1
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Product Details of [ 213764-25-1 ]

CAS No. :213764-25-1 MDL No. :MFCD16658753
Formula : C3H9ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :SDYFTMROHZCYSK-UHFFFAOYSA-N
M.W : 108.57 Pubchem ID :19594967
Synonyms :

Calculated chemistry of [ 213764-25-1 ]

Physicochemical Properties

Num. heavy atoms : 6
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 : 26.9
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) : -6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.41
Log Po/w (WLOGP) : 0.35
Log Po/w (MLOGP) : 0.24
Log Po/w (SILICOS-IT) : -0.26
Consensus Log Po/w : 0.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.71
Solubility : 21.4 mg/ml ; 0.197 mol/l
Class : Very soluble
Log S (Ali) : -0.78
Solubility : 18.2 mg/ml ; 0.168 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.03
Solubility : 101.0 mg/ml ; 0.927 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 213764-25-1 ]

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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