1421372-67-9|N1-(2-(Dimethylamino)ethyl)-5-methoxy-N1-methyl-N4-(4-(1-methyl-1H-indol-3-yl)pyrimidin

Introduction

CAS No. :	1421372-67-9	MDL No. :	MFCD28167947
Formula :	C25H29N7O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PKEPAQKEINNCAB-UHFFFAOYSA-N
M.W :	475.54	Pubchem ID :	71239349
Synonyms :

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.28
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	140.61
TPSA :	104.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.64
Log Po/w (XLOGP3) :	3.78
Log Po/w (WLOGP) :	4.29
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	0.69
Consensus Log Po/w :	2.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.02
Solubility :	0.00454 mg/ml ; 0.00000956 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.66
Solubility :	0.00103 mg/ml ; 0.00000217 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.19
Solubility :	0.000031 mg/ml ; 0.0000000652 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.9

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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