4,5-Diamino-1-(2-hydroxyethyl)pyrazole sulfate

Introduction

CAS No. :	155601-30-2	MDL No. :	MFCD07368638
Formula :	C5H12N4O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IBCDZZHMNXXYAP-UHFFFAOYSA-N
M.W :	240.24	Pubchem ID :	11673148
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	5.0
Molar Refractivity :	52.49
TPSA :	173.07 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) :	-9.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.25
Log Po/w (XLOGP3) :	-2.92
Log Po/w (WLOGP) :	-0.52
Log Po/w (MLOGP) :	-2.6
Log Po/w (SILICOS-IT) :	-1.34
Consensus Log Po/w :	-1.43

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.4
Solubility :	597.0 mg/ml ; 2.49 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.16
Solubility :	168.0 mg/ml ; 0.699 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.1
Solubility :	302.0 mg/ml ; 1.26 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

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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