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[ CAS No. 1172902-07-6 ] {[proInfo.proName]}

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Chemical Structure| 1172902-07-6
Chemical Structure| 1172902-07-6
Structure of 1172902-07-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1172902-07-6 ]

CAS No. :1172902-07-6 MDL No. :MFCD10758084
Formula : C7H14ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SJRYNNUCUQDHGO-UHFFFAOYSA-N
M.W : 179.65 Pubchem ID :43811188
Synonyms :

Calculated chemistry of [ 1172902-07-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.35
TPSA : 52.32 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) : -6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.8
Log Po/w (WLOGP) : 1.09
Log Po/w (MLOGP) : 0.69
Log Po/w (SILICOS-IT) : 0.81
Consensus Log Po/w : 0.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.26
Solubility : 9.88 mg/ml ; 0.055 mol/l
Class : Very soluble
Log S (Ali) : -1.48
Solubility : 5.95 mg/ml ; 0.0331 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.07
Solubility : 15.1 mg/ml ; 0.0841 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 1172902-07-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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