(2R,3S,5R)-2-(2,5-Difluorophenyl)-5-(2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl)te

Introduction

CAS No. :	1226781-44-7	MDL No. :
Formula :	C17H20F2N4O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MKMPWKUAHLTIBJ-ISTRZQFTSA-N
M.W :	398.43	Pubchem ID :	46209133
Synonyms :	MK-3102	Chemical Name :	(2R,3S,5R)-2-(2,5-Difluorophenyl)-5-(2-(methylsulfonyl)-2,6-dihydropyrrolo[3,4-c]pyrazol-5(4H)-yl)tetrahydro-2H-pyran-3-amine

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.47
Num. rotatable bonds :	3
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	97.2
TPSA :	98.83 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) :	-8.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	0.25
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	1.07 mg/ml ; 0.00268 mol/l
Class :	Soluble
Log S (Ali) :	-1.89
Solubility :	5.18 mg/ml ; 0.013 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.69
Solubility :	0.0819 mg/ml ; 0.000206 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.4

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

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