(R)-4-(2-(1H-Indol-4-yl)-6-(1-(methylsulfonyl)cyclopropyl)pyrimidin-4-yl)-3-methylmorpholine

Introduction

CAS No. :	1233339-22-4	MDL No. :	MFCD25976730
Formula :	C21H24N4O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SCGCBAAYLFTIJU-CQSZACIVSA-N
M.W :	412.51	Pubchem ID :	46244454
Synonyms :		Chemical Name :	(R)-4-(2-(1H-Indol-4-yl)-6-(1-(methylsulfonyl)cyclopropyl)pyrimidin-4-yl)-3-methylmorpholine

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.43
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	115.98
TPSA :	96.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	3.41
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	3.17
Consensus Log Po/w :	2.61

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 :	0.0633 mg/ml ; 0.000153 mol/l
Class :	Soluble
Log S (Ali) :	-3.72
Solubility :	0.0792 mg/ml ; 0.000192 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.44
Solubility :	0.00015 mg/ml ; 0.000000363 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.03

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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