N-Methyl-1-(trans-4-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)methanesulfonamide

Introduction

CAS No. :	1208319-26-9	MDL No. :	MFCD25976611
Formula :	C15H23N5O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HJWLJNBZVZDLAQ-UHFFFAOYSA-N
M.W :	337.44	Pubchem ID :	44631938
Synonyms :	PF-03394197	Chemical Name :	N-Methyl-1-(trans-4-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)cyclohexyl)methanesulfonamide

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.6
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	91.4
TPSA :	99.36 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	0.67
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.342 mg/ml ; 0.00101 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.119 mg/ml ; 0.000352 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.021 mg/ml ; 0.0000622 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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