(R,2E,4E)-7-(4-(dimethylamino)phenyl)-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide

Introduction

CAS No. :	58880-19-6	MDL No. :	MFCD03848392
Formula :	C17H22N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RTKIYFITIVXBLE-QEQCGCAPSA-N
M.W :	302.37	Pubchem ID :	444732
Synonyms :	TSA	Chemical Name :	(R,2E,4E)-7-(4-(Dimethylamino)phenyl)-N-hydroxy-4,6-dimethyl-7-oxohepta-2,4-dienamide

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	87.28
TPSA :	69.64 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) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	2.03
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) :	-3.19
Solubility :	0.197 mg/ml ; 0.00065 mol/l
Class :	Soluble
Log S (Ali) :	-3.87
Solubility :	0.041 mg/ml ; 0.000136 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.405 mg/ml ; 0.00134 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H317-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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