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[ CAS No. 694433-59-5 ] {[proInfo.proName]}

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Chemical Structure| 694433-59-5
Chemical Structure| 694433-59-5
Structure of 694433-59-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 694433-59-5 ]

CAS No. :694433-59-5 MDL No. :MFCD11045901
Formula : C20H21N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :WGZOTBUYUFBEPZ-UHFFFAOYSA-N
M.W : 335.40 Pubchem ID :9858940
Synonyms :
Chemical Name :2-(4-(Benzo[d][1,3]dioxol-5-yl)-2-(tert-butyl)-1H-imidazol-5-yl)-6-methylpyridine

Calculated chemistry of [ 694433-59-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 97.55
TPSA : 60.03 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.1
Log Po/w (XLOGP3) : 4.27
Log Po/w (WLOGP) : 4.47
Log Po/w (MLOGP) : 2.06
Log Po/w (SILICOS-IT) : 5.16
Consensus Log Po/w : 3.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.91
Solubility : 0.00408 mg/ml ; 0.0000122 mol/l
Class : Moderately soluble
Log S (Ali) : -5.24
Solubility : 0.00192 mg/ml ; 0.00000572 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.22
Solubility : 0.0000203 mg/ml ; 0.0000000607 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.4

Safety of [ 694433-59-5 ]

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