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(E)-N-Hydroxy-3-(4-(((2-(2-methyl-1H-indol-3-yl)ethyl)amino)methyl)phenyl)acrylamide

(E)-N-Hydroxy-3-(4-(((2-(2-methyl-1H-indol-3-yl)ethyl)amino)methyl)phenyl)acrylamide

CAS No. :404950-80-7MDL No. :Formula :C21H23N3O2Boiling Point :-Linear Structure Formula :-InChI Key :FPOHNWQLNRZRFC-ZHA

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CAS No. :404950-80-7 Brand :Qitai
Formula :C21H23N3O2 M.W :349.43

Introduction

CAS No. :404950-80-7 MDL No. :
Formula : C21H23N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FPOHNWQLNRZRFC-ZHACJKMWSA-N
M.W : 349.43 Pubchem ID :6918837
Synonyms :
LBH589;NVP-LBH589
Chemical Name :(E)-N-Hydroxy-3-(4-(((2-(2-methyl-1H-indol-3-yl)ethyl)amino)methyl)phenyl)acrylamide

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.19
Num. rotatable bonds : 8
Num. H-bond acceptors : 3.0
Num. H-bond donors : 4.0
Molar Refractivity : 103.76
TPSA : 77.15 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 2.99
Log Po/w (WLOGP) : 3.07
Log Po/w (MLOGP) : 2.31
Log Po/w (SILICOS-IT) : 4.14
Consensus Log Po/w : 2.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.79
Solubility : 0.0568 mg/ml ; 0.000163 mol/l
Class : Soluble
Log S (Ali) : -4.27
Solubility : 0.0186 mg/ml ; 0.0000532 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.93
Solubility : 0.0000411 mg/ml ; 0.000000117 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.88
Signal Word:Danger Class:6.1
Precautionary Statements:P201-P202-P260-P264-P270-P271-P280-P301+P310+P330-P302+P352-P304+P340+P311-P305+P351+P338+P310-P308+P313-P332+P313-P403+P233-P405-P501 UN#:2811
Hazard Statements:H301+H331-H315-H318-H360-H373 Packing Group:Ⅲ
GHS Pictogram:

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