N-(6,6-Dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl)-3-me

Introduction

CAS No. :	718630-59-2	MDL No. :	MFCD17169992
Formula :	C19H31N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HUXYBQXJVXOMKX-UHFFFAOYSA-N
M.W :	361.48	Pubchem ID :	46191454
Synonyms :		Chemical Name :	N-(6,6-Dimethyl-5-(1-methylpiperidine-4-carbonyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl)-3-methylbutanamide

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.74
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	109.99
TPSA :	81.33 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) :	-7.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	1.3 mg/ml ; 0.00359 mol/l
Class :	Soluble
Log S (Ali) :	-2.28
Solubility :	1.91 mg/ml ; 0.0053 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0458 mg/ml ; 0.000127 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.49

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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