(E)-3-(5-((E)-3-(3-Fluorophenyl)-3-oxoprop-1-en-1-yl)-1-methyl-1H-pyrrol-2-yl)-N-hydroxyacrylamide

Introduction

CAS No. :	852475-26-4	MDL No. :	N/A
Formula :	C17H15FN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QRDAPCMJAOQZSU-KQQUZDAGSA-N
M.W :	314.31	Pubchem ID :	11381449
Synonyms :		Chemical Name :	(E)-3-(5-((E)-3-(3-Fluorophenyl)-3-oxoprop-1-en-1-yl)-1-methyl-1H-pyrrol-2-yl)-N-hydroxyacrylamide

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.06
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	84.09
TPSA :	71.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.402 mg/ml ; 0.00128 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.363 mg/ml ; 0.00115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.0989 mg/ml ; 0.000315 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.17

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

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