(S)-9-((5-Chloropyridin-3-yl)methyl)-2-((R)-3-methylmorpholino)-8-(trifluoromethyl)-6,7,8,9-tetrahyd

Introduction

CAS No. :	1523406-39-4	MDL No. :	MFCD28411361
Formula :	C19H21ClF3N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SPDQRCUBFSRAFI-DOMZBBRYSA-N
M.W :	443.85	Pubchem ID :	72709209
Synonyms :		Chemical Name :	(S)-9-((5-Chloropyridin-3-yl)methyl)-2-((R)-3-methylmorpholino)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.53
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	112.42
TPSA :	63.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	2.22
Log Po/w (WLOGP) :	3.21
Log Po/w (MLOGP) :	2.38
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.02
Solubility :	0.0421 mg/ml ; 0.000095 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.19
Solubility :	0.288 mg/ml ; 0.000648 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.95
Solubility :	0.00503 mg/ml ; 0.0000113 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.17

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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