2-(4-(6-(cis-3,5-Dimethylpiperazin-1-yl)-4-methylpyridin-3-yl)phenyl)-7-methyl-3H-pyrrolo[2,3-d]pyri

Introduction

CAS No. :	1645286-75-4	MDL No. :	MFCD28502279
Formula :	C25H28N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WCPTUQOMNJBIET-CALCHBBNSA-N
M.W :	428.53	Pubchem ID :	135905416
Synonyms :		Chemical Name :	2-(4-(6-(cis-3,5-Dimethylpiperazin-1-yl)-4-methylpyridin-3-yl)phenyl)-7-methyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.32
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	136.22
TPSA :	78.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.54
Log Po/w (XLOGP3) :	3.01
Log Po/w (WLOGP) :	2.72
Log Po/w (MLOGP) :	3.02
Log Po/w (SILICOS-IT) :	3.79
Consensus Log Po/w :	3.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.68
Solubility :	0.00894 mg/ml ; 0.0000209 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.33
Solubility :	0.02 mg/ml ; 0.0000467 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.76
Solubility :	0.0000074 mg/ml ; 0.0000000173 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.25

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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