(R)-3-(4-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-3-cyclopentylpropanenitrile phosphate

Introduction

CAS No. :	1092939-17-7	MDL No. :	MFCD18452860
Formula :	C17H21N6O4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JFMWPOCYMYGEDM-XFULWGLBSA-N
M.W :	404.36	Pubchem ID :	25127112
Synonyms :	INCB018424 phosphate;Ruxolitinib (phosphate);INCB 018424 (phosphate);INC 424 (phosphate);INC424;INCB018424	Chemical Name :	(R)-3-(4-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-3-cyclopentylpropanenitrile phosphate

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.41
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	101.92
TPSA :	170.75 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	0.03
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	2.74
Consensus Log Po/w :	1.21

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	1.36 mg/ml ; 0.00337 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.275 mg/ml ; 0.000679 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.75
Solubility :	0.00717 mg/ml ; 0.0000177 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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