N-((3R,4R)-1-Benzyl-4-methylpiperidin-3-yl)-N-methyl-7-tosyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Introduction

CAS No. :	923036-30-0	MDL No. :	MFCD28167902
Formula :	C27H31N5O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GWMBPMUFLFJILW-BWKNWUBXSA-N
M.W :	489.63	Pubchem ID :	15984680
Synonyms :

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	143.8
TPSA :	79.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.49
Log Po/w (XLOGP3) :	5.19
Log Po/w (WLOGP) :	4.87
Log Po/w (MLOGP) :	4.03
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	4.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.19
Solubility :	0.000314 mg/ml ; 0.000000641 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.61
Solubility :	0.00012 mg/ml ; 0.000000245 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.67
Solubility :	0.0000104 mg/ml ; 0.0000000213 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.49

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

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