N-(2,6-Diethylphenyl)-1-methyl-8-((4-((1-methylpiperidin-4-yl)carbamoyl)-2-(trifluoromethoxy)phenyl)

Introduction

CAS No. :	1202055-32-0	MDL No. :	MFCD19443684
Formula :	C35H39F3N8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JFOAJUGFHDCBJJ-UHFFFAOYSA-N
M.W :	676.73	Pubchem ID :	44556162
Synonyms :		Chemical Name :	N-(2,6-Diethylphenyl)-1-methyl-8-((4-((1-methylpiperidin-4-yl)carbamoyl)-2-(trifluoromethoxy)phenyl)amino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	49
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.4
Num. rotatable bonds :	12
Num. H-bond acceptors :	10.0
Num. H-bond donors :	3.0
Molar Refractivity :	184.05
TPSA :	126.3 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.34
Log Po/w (XLOGP3) :	6.19
Log Po/w (WLOGP) :	6.51
Log Po/w (MLOGP) :	2.95
Log Po/w (SILICOS-IT) :	5.24
Consensus Log Po/w :	5.25

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.49
Solubility :	0.0000219 mg/ml ; 0.0000000323 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.63
Solubility :	0.0000016 mg/ml ; 0.0000000024 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.89
Solubility :	0.0000000087 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.97

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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