2-(4-((4-((1-Cyclopropyl-3-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)oxy)pyridin-2-yl)amino)pyridin

Introduction

CAS No. :	1898283-02-7	MDL No. :	MFCD31619238
Formula :	C24H29N5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PNPFMWIDAKQFPY-UHFFFAOYSA-N
M.W :	435.52	Pubchem ID :	121249291
Synonyms :		Chemical Name :	LY-3200882

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.46
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	121.43
TPSA :	94.32 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 :	Yes
Log Kp (skin permeation) :	-7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.81
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	4.49
Log Po/w (MLOGP) :	1.47
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	2.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0679 mg/ml ; 0.000156 mol/l
Class :	Soluble
Log S (Ali) :	-3.73
Solubility :	0.0808 mg/ml ; 0.000185 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.13
Solubility :	0.000326 mg/ml ; 0.000000748 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.99

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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