(4-Benzylpiperazin-1-yl)(2-(isopentylamino)pyridin-3-yl)methanone

Introduction

CAS No. :	1270138-40-3	MDL No. :	MFCD26959792
Formula :	C22H30N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DYTOQURYRYYNOR-UHFFFAOYSA-N
M.W :	366.50	Pubchem ID :	50922681
Synonyms :		Chemical Name :	(4-Benzylpiperazin-1-yl)(2-(isopentylamino)pyridin-3-yl)methanone

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.45
Num. rotatable bonds :	8
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	118.19
TPSA :	48.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.77
Log Po/w (XLOGP3) :	4.17
Log Po/w (WLOGP) :	2.39
Log Po/w (MLOGP) :	2.62
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	3.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.54
Solubility :	0.0106 mg/ml ; 0.0000288 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.9
Solubility :	0.00465 mg/ml ; 0.0000127 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.31
Solubility :	0.00018 mg/ml ; 0.00000049 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.89

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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