N-Methyl-N-((3R,4R)-4-methylpiperidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Introduction

CAS No. :	477600-74-1	MDL No. :	MFCD09878608
Formula :	C13H19N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XRIARWQZLGCQDM-KOLCDFICSA-N
M.W :	245.32	Pubchem ID :	23401507
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.54
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	76.73
TPSA :	56.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	1.68
Log Po/w (WLOGP) :	1.01
Log Po/w (MLOGP) :	1.3
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.54 mg/ml ; 0.0022 mol/l
Class :	Soluble
Log S (Ali) :	-2.49
Solubility :	0.797 mg/ml ; 0.00325 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.63
Solubility :	0.057 mg/ml ; 0.000232 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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