1-Methyl-1H-pyrazole-4,5-diamine sulfate

Introduction

CAS No. :	20055-01-0	MDL No. :	MFCD16619690
Formula :	C4H10N4O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CIMLJTZGZLWBJY-UHFFFAOYSA-N
M.W :	210.21	Pubchem ID :	21904571
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	46.52
TPSA :	152.84 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) :	-9.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.83
Log Po/w (XLOGP3) :	-2.17
Log Po/w (WLOGP) :	0.03
Log Po/w (MLOGP) :	-2.23
Log Po/w (SILICOS-IT) :	-0.97
Consensus Log Po/w :	-1.24

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.06
Solubility :	183.0 mg/ml ; 0.869 mol/l
Class :	Very soluble
Log S (Ali) :	-0.51
Solubility :	65.1 mg/ml ; 0.31 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.02
Solubility :	201.0 mg/ml ; 0.957 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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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