1H-Pyrazole-3,5-diamine

Introduction

CAS No. :	16082-33-0	MDL No. :	MFCD10697812
Formula :	C3H6N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KGBBJPZIDRELDP-UHFFFAOYSA-N
M.W :	98.11	Pubchem ID :	9793703
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	3.0
Molar Refractivity :	27.4
TPSA :	80.72 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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.08
Log Po/w (XLOGP3) :	-0.48
Log Po/w (WLOGP) :	-0.41
Log Po/w (MLOGP) :	-0.9
Log Po/w (SILICOS-IT) :	-0.17
Consensus Log Po/w :	-0.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.67
Solubility :	20.8 mg/ml ; 0.212 mol/l
Class :	Very soluble
Log S (Ali) :	-0.75
Solubility :	17.5 mg/ml ; 0.179 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.43
Solubility :	36.0 mg/ml ; 0.367 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

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

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