5-Amino-1-isopropyl-3-methylpyrazole

Introduction

CAS No. :	1124-16-9	MDL No. :	MFCD00514520
Formula :	C7H13N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OCSWHADWFJTNAZ-UHFFFAOYSA-N
M.W :	139.20	Pubchem ID :	121018
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.47
TPSA :	43.84 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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	0.99
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	0.49
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	3.26 mg/ml ; 0.0234 mol/l
Class :	Very soluble
Log S (Ali) :	-1.5
Solubility :	4.41 mg/ml ; 0.0317 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.23
Solubility :	8.14 mg/ml ; 0.0585 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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