(1-Ethyl-1H-pyrazol-4-yl)methanamine

Introduction

CAS No. :	856696-09-8	MDL No. :	MFCD02253772
Formula :	C6H11N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MIAQYVFWXDEYAK-UHFFFAOYSA-N
M.W :	125.17	Pubchem ID :	580103
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.97
TPSA :	43.84 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) :	-7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	-0.61
Log Po/w (WLOGP) :	0.21
Log Po/w (MLOGP) :	-0.16
Log Po/w (SILICOS-IT) :	0.22
Consensus Log Po/w :	0.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.51
Solubility :	38.6 mg/ml ; 0.308 mol/l
Class :	Very soluble
Log S (Ali) :	0.16
Solubility :	181.0 mg/ml ; 1.45 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.21
Solubility :	7.81 mg/ml ; 0.0624 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P305+P351+P338+P310-P501	UN#:	2735
Hazard Statements:	H302-H318	Packing Group:	Ⅲ
GHS Pictogram:

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