1-Methyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

Introduction

CAS No. :	762233-62-5	MDL No. :	MFCD08447376
Formula :	C6H9N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZPRTZMMXOLTYSI-UHFFFAOYSA-N
M.W :	123.16	Pubchem ID :	10878060
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.02
TPSA :	29.85 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	-0.79
Log Po/w (WLOGP) :	-0.66
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	0.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.52
Solubility :	37.5 mg/ml ; 0.304 mol/l
Class :	Very soluble
Log S (Ali) :	0.64
Solubility :	540.0 mg/ml ; 4.38 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	5.45 mg/ml ; 0.0443 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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