Methyl 2-(2-(2-chloro-5-((R)-2-hydroxy-3-(methylamino)propoxy)phenyl)-6-(3,5-dimethylisoxazol-4-yl)-

Introduction

CAS No. :	1628830-21-6	MDL No. :	MFCD31657380
Formula :	C29H37ClN6O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OWCOTUVKROVONT-HXUWFJFHSA-N
M.W :	585.09	Pubchem ID :	90425581
Synonyms :	GSK3359088	Chemical Name :	Methyl 2-(2-(2-chloro-5-((R)-2-hydroxy-3-(methylamino)propoxy)phenyl)-6-(3,5-dimethylisoxazol-4-yl)-5-methylpyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.52
Num. rotatable bonds :	10
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	162.54
TPSA :	126.08 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) :	4.89
Log Po/w (XLOGP3) :	3.43
Log Po/w (WLOGP) :	3.24
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	4.34
Consensus Log Po/w :	3.56

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-5.28
Solubility :	0.0031 mg/ml ; 0.00000531 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.76
Solubility :	0.00102 mg/ml ; 0.00000175 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.16
Solubility :	0.00000402 mg/ml ; 0.0000000069 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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