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[ CAS No. 101574-65-6 ] {[proInfo.proName]}

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Chemical Structure| 101574-65-6
Chemical Structure| 101574-65-6
Structure of 101574-65-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 101574-65-6 ]

CAS No. :101574-65-6 MDL No. :MFCD00567155
Formula : C17H18N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :IKPPIUNQWSRCOZ-WOJGMQOQSA-N
M.W : 282.34 Pubchem ID :5331325
Synonyms :
Chemical Name :4-Hydroxy-N'-(4-isopropylbenzylidene)benzohydrazide

Calculated chemistry of [ 101574-65-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.18
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 84.21
TPSA : 61.69 ?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) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 3.33
Log Po/w (WLOGP) : 3.28
Log Po/w (MLOGP) : 3.03
Log Po/w (SILICOS-IT) : 3.56
Consensus Log Po/w : 3.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.78
Solubility : 0.0467 mg/ml ; 0.000165 mol/l
Class : Soluble
Log S (Ali) : -4.3
Solubility : 0.0141 mg/ml ; 0.0000499 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.25
Solubility : 0.00158 mg/ml ; 0.0000056 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.42

Safety of [ 101574-65-6 ]

Signal Word:Danger Class:9
Precautionary Statements:P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330 UN#:3077
Hazard Statements:H302-H319-H372-H410 Packing Group:
GHS Pictogram:
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