N-Methyl-3-(1-(4-(piperazin-1-yl)phenyl)-3-(4'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl)-1H-pyrazol-5-

Introduction

CAS No. :	2070015-22-2	MDL No. :	MFCD29924730
Formula :	C30H30F3N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AJLOJUFSIDSBNN-UHFFFAOYSA-N
M.W :	533.59	Pubchem ID :	118986645
Synonyms :	ILK-IN-2	Chemical Name :	N-Methyl-3-(1-(4-(piperazin-1-yl)phenyl)-3-(4'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl)-1H-pyrazol-5-yl)propanamide

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.27
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	153.19
TPSA :	62.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.37
Log Po/w (XLOGP3) :	5.08
Log Po/w (WLOGP) :	5.7
Log Po/w (MLOGP) :	3.98
Log Po/w (SILICOS-IT) :	5.61
Consensus Log Po/w :	4.95

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.19
Solubility :	0.000344 mg/ml ; 0.000000644 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.13
Solubility :	0.000397 mg/ml ; 0.000000744 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.32
Solubility :	0.0000000253 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.84

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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