4-Methyl-1H-pyrazol-3-amine

Introduction

CAS No. :	64781-79-9	MDL No. :	MFCD08272068
Formula :	C4H7N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KIHDRFDQWVMKES-UHFFFAOYSA-N
M.W :	97.12	Pubchem ID :	12383043
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	27.96
TPSA :	54.7 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.66
Log Po/w (XLOGP3) :	0.23
Log Po/w (WLOGP) :	0.31
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	0.79
Consensus Log Po/w :	0.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.12
Solubility :	7.44 mg/ml ; 0.0766 mol/l
Class :	Very soluble
Log S (Ali) :	-0.94
Solubility :	11.2 mg/ml ; 0.115 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.18
Solubility :	6.43 mg/ml ; 0.0662 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-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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