1-(2-(Dimethylamino)ethyl)-1H-pyrazol-4-amine

Introduction

CAS No. :	1152939-98-4	MDL No. :	MFCD11128204
Formula :	C7H14N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	154.21	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.21
TPSA :	47.08 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) :	-7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	-0.48
Log Po/w (WLOGP) :	0.03
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	-0.68
Consensus Log Po/w :	0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.63
Solubility :	36.0 mg/ml ; 0.233 mol/l
Class :	Very soluble
Log S (Ali) :	-0.04
Solubility :	140.0 mg/ml ; 0.908 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.96
Solubility :	17.1 mg/ml ; 0.111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1760
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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