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N-(4-Hydroxy-3-methoxybenzyl)nonanamide

N-(4-Hydroxy-3-methoxybenzyl)nonanamide

CAS No. :2444-46-4MDL No. :MFCD00017286Formula :C17H27NO3Boiling Point :-Linear Structure Formula :-InChI Key :RGOVYLWUI

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CAS No. :2444-46-4 Brand :Qitai
Formula :C17H27NO3 M.W :293.40

Introduction

CAS No. :2444-46-4 MDL No. :MFCD00017286
Formula : C17H27NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :RGOVYLWUIBMPGK-UHFFFAOYSA-N
M.W : 293.40 Pubchem ID :2998
Synonyms :
Pelargonic acid vanillylamide;Nonanoic acid vanillylamide;N-Vanillylpelargonamide;N-Vanillylnonanamide;NSC 172795;Vanillyl-N-nonylamide;Pseudocapsaicin
Chemical Name :N-(4-Hydroxy-3-methoxybenzyl)nonanamide

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.59
Num. rotatable bonds : 11
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 86.19
TPSA : 58.56 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.51
Log Po/w (XLOGP3) : 3.52
Log Po/w (WLOGP) : 3.62
Log Po/w (MLOGP) : 2.54
Log Po/w (SILICOS-IT) : 4.04
Consensus Log Po/w : 3.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.36
Solubility : 0.127 mg/ml ; 0.000434 mol/l
Class : Soluble
Log S (Ali) : -4.43
Solubility : 0.0108 mg/ml ; 0.0000368 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.57
Solubility : 0.000793 mg/ml ; 0.0000027 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.06
Signal Word:Danger Class:6.1
Precautionary Statements:P501-P261-P270-P271-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P304+P340+P312-P403+P233-P405 UN#:2811
Hazard Statements:H301-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

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