4,5-Dimethyl-1H-pyrazol-3-amine

Introduction

CAS No. :	91159-73-8	MDL No. :	MFCD08272069
Formula :	C5H9N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JYVPUGQZJRFFAF-UHFFFAOYSA-N
M.W :	111.15	Pubchem ID :	4737029
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	32.92
TPSA :	54.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.6
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	0.62
Log Po/w (MLOGP) :	0.14
Log Po/w (SILICOS-IT) :	1.13
Consensus Log Po/w :	0.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.39
Solubility :	4.54 mg/ml ; 0.0409 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	4.92 mg/ml ; 0.0443 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.59
Solubility :	2.86 mg/ml ; 0.0258 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

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

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