(R)-3-Methyl-4-(4-(1-methyl-1H-pyrazol-5-yl)-8-(1H-pyrazol-3-yl)-1,7-naphthyridin-2-yl)morpholine

Introduction

CAS No. :	1876467-74-1	MDL No. :	MFCD31561442
Formula :	C20H21N7O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YBXRSCXGRPSTMW-CYBMUJFWSA-N
M.W :	375.43	Pubchem ID :	118869362
Synonyms :	BAY-1895344	Chemical Name :	(R)-3-Methyl-4-(4-(1-methyl-1H-pyrazol-5-yl)-8-(1H-pyrazol-3-yl)-1,7-naphthyridin-2-yl)morpholine

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	110.14
TPSA :	84.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	2.32
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.117 mg/ml ; 0.000312 mol/l
Class :	Soluble
Log S (Ali) :	-2.99
Solubility :	0.383 mg/ml ; 0.00102 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.88
Solubility :	0.000489 mg/ml ; 0.0000013 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.64

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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