1-Ethyl-3-methyl-1H-pyrazol-4-amine

Introduction

CAS No. :	947763-34-0	MDL No. :	MFCD03422572
Formula :	C6H11N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WBEDVSWPSZQPQZ-UHFFFAOYSA-N
M.W :	125.17	Pubchem ID :	6485354
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.67
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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	0.25
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	0.11
Log Po/w (SILICOS-IT) :	0.35
Consensus Log Po/w :	0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.12
Solubility :	9.52 mg/ml ; 0.0761 mol/l
Class :	Very soluble
Log S (Ali) :	-0.73
Solubility :	23.2 mg/ml ; 0.186 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.19
Solubility :	8.14 mg/ml ; 0.065 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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