N-(4-(tert-Butyl)phenyl)-4-(3-chloropyridin-2-yl)piperazine-1-carboxamide

Introduction

CAS No. :	393514-24-4	MDL No. :	MFCD08690556
Formula :	C20H25ClN4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ROGUAPYLUCHQGK-UHFFFAOYSA-N
M.W :	372.89	Pubchem ID :	9929425
Synonyms :		Chemical Name :	N-(4-(tert-Butyl)phenyl)-4-(3-chloropyridin-2-yl)piperazine-1-carboxamide

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.4
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	114.19
TPSA :	48.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.62
Log Po/w (XLOGP3) :	4.27
Log Po/w (WLOGP) :	3.43
Log Po/w (MLOGP) :	3.48
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	3.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.85
Solubility :	0.00522 mg/ml ; 0.000014 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.0
Solubility :	0.00373 mg/ml ; 0.00001 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.09
Solubility :	0.0003 mg/ml ; 0.000000805 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.95

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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