N-Hydroxy-1-(4-methoxybenzyl)-1H-indole-6-carboxamide

Introduction

CAS No. :	950762-95-5	MDL No. :	MFCD11114393
Formula :	C17H16N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AJRGHIGYPXNABY-UHFFFAOYSA-N
M.W :	296.32	Pubchem ID :	24753719
Synonyms :		Chemical Name :	N-Hydroxy-1-(4-methoxybenzyl)-1H-indole-6-carboxamide

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.12
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	83.1
TPSA :	63.49 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) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.05
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.138 mg/ml ; 0.000465 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.141 mg/ml ; 0.000475 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.92
Solubility :	0.00353 mg/ml ; 0.0000119 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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