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

Introduction

CAS No. :	1187830-68-7	MDL No. :	MFCD12400786
Formula :	C6H10ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YVTGXCGMXNMPOV-UHFFFAOYSA-N
M.W :	159.62	Pubchem ID :	57345878
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	44.99
TPSA :	29.85 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.01
Log Po/w (WLOGP) :	0.14
Log Po/w (MLOGP) :	0.2
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	0.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.21
Solubility :	9.93 mg/ml ; 0.0622 mol/l
Class :	Very soluble
Log S (Ali) :	-0.19
Solubility :	103.0 mg/ml ; 0.648 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	7.06 mg/ml ; 0.0443 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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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