3-((3R,4R)-4-Methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitr

Introduction

CAS No. :	477600-75-2	MDL No. :	MFCD11035919
Formula :	C16H20N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UJLAWZDWDVHWOW-YPMHNXCESA-N
M.W :	312.37	Pubchem ID :	9926791
Synonyms :	Tasocitinib;CP-690550	Chemical Name :	3-((3R,4R)-4-Methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	91.2
TPSA :	88.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	1.16
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	1.04
Consensus Log Po/w :	1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.559 mg/ml ; 0.00179 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.331 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.34
Solubility :	0.144 mg/ml ; 0.000461 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.26

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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