2-(4-(4-(Isoquinolin-4-yl)phenyl)-1H-pyrazol-1-yl)-N,N-dimethylacetamide

Introduction

CAS No. :	2163056-91-3	MDL No. :	MFCD31716761
Formula :	C22H20N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WULUGQONDYDNKY-UHFFFAOYSA-N
M.W :	356.42	Pubchem ID :	132180482
Synonyms :		Chemical Name :	2-(4-(4-(Isoquinolin-4-yl)phenyl)-1H-pyrazol-1-yl)-N,N-dimethylacetamide

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.14
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	107.18
TPSA :	51.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	3.29
Log Po/w (WLOGP) :	3.85
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	3.39
Consensus Log Po/w :	3.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.37
Solubility :	0.0153 mg/ml ; 0.0000428 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.04
Solubility :	0.0328 mg/ml ; 0.0000919 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.17
Solubility :	0.0000243 mg/ml ; 0.0000000681 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.85

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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