N-(1-((5-Cyanopyridin-2-yl)methyl)-1H-pyrazol-3-yl)-2-(4-(1-(trifluoromethyl)cyclopropyl)phenyl)acet

Introduction

CAS No. :	1838651-58-3	MDL No. :	MFCD31813695
Formula :	C22H18F3N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LSYANGLAZUZYFX-UHFFFAOYSA-N
M.W :	425.41	Pubchem ID :	118560618
Synonyms :	ACT-709478	Chemical Name :	N-(1-((5-Cyanopyridin-2-yl)methyl)-1H-pyrazol-3-yl)-2-(4-(1-(trifluoromethyl)cyclopropyl)phenyl)acetamide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.27
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	106.63
TPSA :	83.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	3.28
Log Po/w (WLOGP) :	4.98
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	4.34
Consensus Log Po/w :	3.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.42
Solubility :	0.0161 mg/ml ; 0.0000379 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.71
Solubility :	0.00829 mg/ml ; 0.0000195 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.57
Solubility :	0.0000114 mg/ml ; 0.0000000268 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.02

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

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