1-(4-(2-Oxo-2-(pyrrolidin-1-yl)ethyl)piperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one malea

Introduction

CAS No. :	26328-04-1	MDL No. :	MFCD01320526
Formula :	C26H35N3O9	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XSTJTOKYCAJVMJ-GVTSEVKNSA-N
M.W :	533.57	Pubchem ID :	5282458
Synonyms :	MD-67350	Chemical Name :	1-(4-(2-Oxo-2-(pyrrolidin-1-yl)ethyl)piperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one maleate

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	11
Num. H-bond acceptors :	10.0
Num. H-bond donors :	2.0
Molar Refractivity :	149.9
TPSA :	146.15 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.97
Log Po/w (XLOGP3) :	-1.17
Log Po/w (WLOGP) :	-0.05
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	0.95

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	8.42 mg/ml ; 0.0158 mol/l
Class :	Very soluble
Log S (Ali) :	-1.41
Solubility :	20.9 mg/ml ; 0.0392 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.31
Solubility :	0.264 mg/ml ; 0.000494 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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