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

Introduction

CAS No. :	400877-05-6	MDL No. :	MFCD02090924
Formula :	C5H9N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KFTRXTSNTQSGNE-UHFFFAOYSA-N
M.W :	111.15	Pubchem ID :	671225
Synonyms :		Chemical Name :	(1-Methyl-1H-pyrazol-4-yl)methanamine

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.16
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) :	-7.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	-0.91
Log Po/w (WLOGP) :	-0.27
Log Po/w (MLOGP) :	-0.53
Log Po/w (SILICOS-IT) :	-0.05
Consensus Log Po/w :	-0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.35
Solubility :	49.4 mg/ml ; 0.444 mol/l
Class :	Very soluble
Log S (Ali) :	0.47
Solubility :	330.0 mg/ml ; 2.97 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.78
Solubility :	18.4 mg/ml ; 0.166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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