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[ CAS No. 162401-62-9 ] {[proInfo.proName]}

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Chemical Structure| 162401-62-9
Chemical Structure| 162401-62-9
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Product Details of [ 162401-62-9 ]

CAS No. :162401-62-9 MDL No. :MFCD04621687
Formula : C12H12F2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :IGFDIFLMMLWKKY-UHFFFAOYSA-N
M.W : 258.22 Pubchem ID :2394006
Synonyms :
Chemical Name :3-(Cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid

Calculated chemistry of [ 162401-62-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.79
TPSA : 55.76 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 3.33
Log Po/w (WLOGP) : 3.55
Log Po/w (MLOGP) : 1.81
Log Po/w (SILICOS-IT) : 2.58
Consensus Log Po/w : 2.66

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.39
Solubility : 0.105 mg/ml ; 0.000408 mol/l
Class : Soluble
Log S (Ali) : -4.18
Solubility : 0.0172 mg/ml ; 0.0000664 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.87
Solubility : 0.351 mg/ml ; 0.00136 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.23

Safety of [ 162401-62-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:
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